1,3-Propanediol,2-methyl-2-propyl-, 1,3-dicarbamate
- 中文别名：N-羟甲基蛋氨酸钙
- 中文释义：甲丙氨酯;2-甲基-2-丙基-1,3-丙二醇二氨基甲酸酯;N-羟甲基蛋氨酸钙;氨甲丙二酯;保护性蛋氨酸、2-(羟甲基氨基)-4甲硫基丁酸钙
- 英文别名：Meprobamate;
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
- CAS No.：57-53-4
- 分子式：
C9H18N2O4
- 分子量：218.25
- 精确分子量：218.12700
- PSA：104.64000
- MDL：MFCD00063428
- InChI：InChI=1/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
- 分子结构式：
物化性质
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.139g/cm3
- 熔点：
- 104 - 106ºC
- 沸点：
- 434.2ºC at 760mmHg
- 闪点：
- 11 °C
- 折射率：
- 1.479
- 其它信息：
1.性状：白色流动性粉末。
2.溶解性：有硫化物特殊气味。可溶于水。
安全信息
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.139g/cm3
- 熔点：
- 104 - 106ºC
- 沸点：
- 434.2ºC at 760mmHg
- 闪点：
- 11 °C
- 折射率：
- 1.479
- 其它信息：
1.性状：白色流动性粉末。
2.溶解性：有硫化物特殊气味。可溶于水。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TZ0175000
- CHEMICAL NAME :
- 1,3-Propanediol, 2-methyl-2-propyl-, dicarbamate
- CAS REGISTRY NUMBER :
- 57-53-4
- BEILSTEIN REFERENCE NO. :
- 1788882
- LAST UPDATED :
- 199707
- DATA ITEMS CITED :
- 46
- MOLECULAR FORMULA :
- C9-H18-N2-O4
- MOLECULAR WEIGHT :
- 218.29
- WISWESSER LINE NOTATION :
- ZVO1X3&1&1OVZ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 120 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma Cardiac - EKG changes not diagnostic of specified effects
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 112 mg/kg
- TOXIC EFFECTS :
- Behavioral - ataxia Behavioral - coma
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 240 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - coma Vascular - BP elevation not characterized in autonomic section
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 360 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma Lungs, Thorax, or Respiration - respiratory stimulation Lungs, Thorax, or Respiration - other changes
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 114 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma Cardiac - arrhythmias (including changes in conduction) Lungs, Thorax, or Respiration - acute pulmonary edema
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - child
- DOSE/DURATION :
- 80 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 760 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 280 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma Vascular - BP lowering not characterized in autonomic section Lungs, Thorax, or Respiration - cyanosis
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 5700 ug/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - nausea or vomiting Skin and Appendages - dermatitis, allergic (after systemic exposure)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 384 mg/kg
- TOXIC EFFECTS :
- Vascular - BP lowering not characterized in autonomic section Vascular - regional or general arteriolar constriction Lungs, Thorax, or Respiration - respiratory depression
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 441 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 794 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 410 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - muscle weakness Behavioral - ataxia
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 525 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 350 mg/kg
- TOXIC EFFECTS :
- Behavioral - muscle weakness Lungs, Thorax, or Respiration - dyspnea
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 750 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 331 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 520 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 230 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 260 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Behavioral - rigidity (including catalepsy)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 380 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 1410 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - muscle weakness Behavioral - ataxia
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 625 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - muscle weakness Behavioral - ataxia
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 408 gm/kg/60W-C
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 5500 mg/kg
- SEX/DURATION :
- female 1-22 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 5160 mg/kg
- SEX/DURATION :
- female 1-22 day(s) after conception lactating female 21 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - behavioral
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 6400 mg/kg
- SEX/DURATION :
- female 1-22 day(s) after conception lactating female 28 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - other postnatal measures or effects
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 240 mg/kg
- SEX/DURATION :
- female 11-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - behavioral
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 240 mg/kg
- SEX/DURATION :
- female 17-20 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 240 mg/kg
- SEX/DURATION :
- female 17-20 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Maternal Effects - postpartum Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 240 mg/kg
- SEX/DURATION :
- female 5-8 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 - growth statistics (e.g.%, reduced weight gain)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- DOSE :
- 300 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 500 mg/kg
- SEX/DURATION :
- female 10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 750 mg/kg
- SEX/DURATION :
- female 10 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 600 mg/kg
- SEX/DURATION :
- female 3 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 12 mg/kg
- SEX/DURATION :
- female 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 1500 mg/kg
- SEX/DURATION :
- female 10-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 1500 mg/kg
- SEX/DURATION :
- female 10-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
MUTATION DATA
- TEST SYSTEM :
- Rodent - mouse
- DOSE/DURATION :
- 26667 ug/kg
- REFERENCE :
- PISCAD Proceedings of the Indian Science Congress. (Indian Science Congress Assoc., 14, Dr. Biresh Guha St., Calcutta, 700017, India) 1st- 1914- Volume(issue)/page/year: 59(Pt 3),547,1972 *** REVIEWS *** TOXICOLOGY REVIEW CLCHAU Clinical Chemistry (Winston-Salem, NC). (American Assoc. for Clinical Chemistry, 1725 K St., NW, Washington, DC 20006) V.1- 1955- Volume(issue)/page/year: 19,361,1973 TOXICOLOGY REVIEW ADVPA3 Advances in Pharmacology. (New York, NY) V.1-6, 1962-68. For publisher information, see AVPCAQ. Volume(issue)/page/year: 4,263,1966 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3680 No. of Facilities: 47 (estimated) No. of Industries: 2 No. of Occupations: 6 No. of Employees: 2046 (estimated) No. of Female Employees: 1000 (estimated)
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：54.33
2、 摩尔体积（cm3/mol）：191.4
3、 等张比容（90.2K）：492.8
4、 表面张力（dyne/cm）：43.9
5、 极化率（10-24cm3）：21.53
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:2
3.氢键受体数量:4
4.可旋转化学键数量:8
5.互变异构体数量:3
6.拓扑分子极性表面积105
7.重原子数量:15
8.表面电荷:0
9.复杂度:212
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
