2,4-Oxazolidinedione,3,5,5-trimethyl-
- 中文别名：三甲双酮
- 中文释义：三甲双酮;3,5,5-三甲基恶唑-2,4-二酮;三甲唑烷双酮;3,5,5-三甲基噁唑烷-2,4-二酮
- 英文别名：3,5,5-TRIMETHYLOXAZOLIDINE-2,4-DIONE;
3,5,5-Trimethyloxazolidine-2,4-dione;
3,5,5-trimethyl-1,3-oxazolidine-2,4-dione
- CAS No.：127-48-0
- 分子式：C6H9NO3
- 分子量：143.14
- 精确分子量：143.05800
- PSA：46.61000
- MDL：MFCD00047084
- InChI：The Key: IRYJRGCIQBGHIV-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.171g/cm3
- 熔点：
- 45-46°C
- 沸点：
- 78-80°C 5mm
- 闪点：
- 78-80°C/5mm
- 折射率：
- 1.457
- 蒸汽压：
- 2.98mmHg at 25°C
安全信息
- 密度：
- 1.171g/cm3
- 熔点：
- 45-46°C
- 沸点：
- 78-80°C 5mm
- 闪点：
- 78-80°C/5mm
- 折射率：
- 1.457
- 蒸汽压：
- 2.98mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RQ2100000
- CHEMICAL NAME :
- 2,4-Oxazolidinedione, 3,5,5-trimethyl-
- CAS REGISTRY NUMBER :
- 127-48-0
- BEILSTEIN REFERENCE NO. :
- 0121627
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 32
- MOLECULAR FORMULA :
- C6-H9-N-O3
- MOLECULAR WEIGHT :
- 143.16
- WISWESSER LINE NOTATION :
- T5OVNV EHJ C1 E1 E1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 88 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 85DCAI "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970 Volume(issue)/page/year: 2,73,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2140 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 138,224,1962
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,312,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 23,377,1973
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 134,60,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >1 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BJPCAL British Journal of Pharmacology and Chemotherapy. (London, UK) V.1-33, 1946-68. For publisher information, see BJPCBM. Volume(issue)/page/year: 11,141,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JLCMAK Journal of Laboratory and Clinical Medicine. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1915- Volume(issue)/page/year: 31,1330,1946
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2170 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4056540
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 2 gm/kg
- TOXIC EFFECTS :
- Behavioral - sleep
- REFERENCE :
- JLCMAK Journal of Laboratory and Clinical Medicine. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1915- Volume(issue)/page/year: 31,1330,1946
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 1500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JLCMAK Journal of Laboratory and Clinical Medicine. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1915- Volume(issue)/page/year: 31,1330,1946
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 1500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JLCMAK Journal of Laboratory and Clinical Medicine. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1915- Volume(issue)/page/year: 31,1330,1946 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 6480 mg/kg
- SEX/DURATION :
- female 1-39 week(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- AJDCAI American Journal of Diseases of Children. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1-80(3), 1911-50; V.100- 1960- Volume(issue)/page/year: 129,1229,1975
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 6480 mg/kg
- SEX/DURATION :
- female 1-39 week(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - physical Reproductive - Effects on Newborn - other postnatal measures or effects
- REFERENCE :
- AJDCAI American Journal of Diseases of Children. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1-80(3), 1911-50; V.100- 1960- Volume(issue)/page/year: 129,1229,1975
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 6384 mg/kg
- SEX/DURATION :
- female 1-38 week(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - urogenital system
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 2,839,1972
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 800 mg/kg
- SEX/DURATION :
- female 9 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 24(2),39A,1981
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2400 mg/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 37,126,1976
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 1 gm/kg
- SEX/DURATION :
- female 15-18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - behavioral
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 227,274,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2 gm/kg
- SEX/DURATION :
- female 9-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - body wall Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 24(2),39A,1981
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2 gm/kg
- SEX/DURATION :
- female 9-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - urogenital system
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 24(2),39A,1981
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 837 mg/kg
- SEX/DURATION :
- female 8-10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- PHMCAA Pharmacologist. (American Soc. for Pharmacology and Experimental Therapeutics, 9650 Rockville Pike, Bethesda, MD 20014) V.1- 1959- Volume(issue)/page/year: 20,263,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2232 mg/kg
- SEX/DURATION :
- female 8-10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death
- REFERENCE :
- PHMCAA Pharmacologist. (American Soc. for Pharmacology and Experimental Therapeutics, 9650 Rockville Pike, Bethesda, MD 20014) V.1- 1959- Volume(issue)/page/year: 20,263,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 3300 mg/kg
- SEX/DURATION :
- female 7-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- ANREAK Anatomical Record. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1906/08- Volume(issue)/page/year: 205,218A,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 400 mg/kg
- SEX/DURATION :
- female 9-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
- REFERENCE :
- WMHMAP Wissenschaftliche Zeitschrift--Martin-Luther-Universitaet Halle-Wittenberg, Mathematisch- Naturwissenschaftliche Reihe. (Buchexport, Postfach 160, Leipzig DDR-7010, Ger. Dem. Rep.) V.1- 1951- Volume(issue)/page/year: 32(2),129,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 837 mg/kg
- SEX/DURATION :
- female 8-10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- PHMCAA Pharmacologist. (American Soc. for Pharmacology and Experimental Therapeutics, 9650 Rockville Pike, Bethesda, MD 20014) V.1- 1959- Volume(issue)/page/year: 20,263,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 2232 mg/kg
- SEX/DURATION :
- female 8-10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death
- REFERENCE :
- PHMCAA Pharmacologist. (American Soc. for Pharmacology and Experimental Therapeutics, 9650 Rockville Pike, Bethesda, MD 20014) V.1- 1959- Volume(issue)/page/year: 20,263,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 661 mg/kg
- SEX/DURATION :
- female 8-10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
- REFERENCE :
- TCMUD8 Teratogenesis, Carcinogenesis, and Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 2,61,1982
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 2 gm/kg
- SEX/DURATION :
- female 11-12 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 97,406,1989
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 837 mg/kg
- SEX/DURATION :
- female 8-10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- FEPRA7 Federation Proceedings, Federation of American Societies for Experimental Biology. (Bethesda, MD) V.1-46, 1942-87. Volume(issue)/page/year: 38,438,1979 *** REVIEWS *** TOXICOLOGY REVIEW AUHPAI Australian Journal of Hospital Pharmacy. (B.R. Miller, POB 125, Heidelberg, Vic., Australia) V.1- 1971- Volume(issue)/page/year: 4(1),5,1974 TOXICOLOGY REVIEW PRSMA4 Proceedings of the Royal Society of Medicine. (New York, NY) V.1-70, 1907-77. For publisher information, see JRSMD9. Volume(issue)/page/year: 63,48,1970 TOXICOLOGY REVIEW AJMEAZ American Journal of Medicine. (Technical Pub., 875 Third Ave., New York, NY 10022) V.1- 1946- Volume(issue)/page/year: 38,409,1965 TOXICOLOGY REVIEW AJDCAI American Journal of Diseases of Children. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1-80(3), 1911-50; V.100- 1960- Volume(issue)/page/year: 131,1337,1977
海关数据
中国海关编码：2934999090
- 概述：
- 2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途
- 摘要/Summary：
- 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：33.29
2、 摩尔体积（cm3/mol）：122.2
3、 等张比容（90.2K）：293.9
4、 表面张力（dyne/cm）：33.4
5、 极化率（10-24cm3）：13.20
计算化学数据
1.疏水参数计算参考值（XlogP）:0.3
2.氢键供体数量:0
3.氢键受体数量:3
4.可旋转化学键数量:0
5.互变异构体数量:无
6.拓扑分子极性表面积46.6
7.重原子数量:10
8.表面电荷:0
9.复杂度:197
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
