10H-Phenothiazine,10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-
- 中文别名：三氟拉嗪
- 中文释义：三氟拉嗪;10-[3-(4-甲基哌嗪-1-基丙基]-2-三氟甲基-10H-吩噻嗪;三氟比拉嗪
- 英文别名：trifluoperazine;
Triperazine;
Trifluoperazin;
NOVO-TRIFLUZINETM;
Trifluperazine;
Flurazine;
Trifluoperazina;
Trifluoroperazine;
trifluoroperazine hydrochloride;
trifluoroperazine dihydrochloride;
Stelazine;
Triflurin;
Triftazin;
triphthazine dihydrochloride;
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
- CAS No.：117-89-5
- 分子式：
C21H24F3N3S
- 分子量：407.50
- 精确分子量：407.16400
- PSA：35.02000
- InChI：InChI=1/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
- 分子结构式：
物化性质
- 外观与性状：
- 白色至淡黄色结晶粉末
- 密度：
- 1.239g/cm3
- 沸点：
- 506ºC at 760mmHg
- 闪点：
- 259.8°C
- 蒸汽压：
- 2.32E-10mmHg at 25°C
安全信息
- 外观与性状：
- 白色至淡黄色结晶粉末
- 密度：
- 1.239g/cm3
- 沸点：
- 506ºC at 760mmHg
- 闪点：
- 259.8°C
- 蒸汽压：
- 2.32E-10mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- SP1500000
- CHEMICAL NAME :
- Phenothiazine, 10-(3-(4-methyl-1-piperazinyl)propyl)-2-(trifluoromet hyl)-
- CAS REGISTRY NUMBER :
- 117-89-5
- LAST UPDATED :
- 199512
- DATA ITEMS CITED :
- 24
- MOLECULAR FORMULA :
- C21-H24-F3-N3-S
- MOLECULAR WEIGHT :
- 407.54
- WISWESSER LINE NOTATION :
- T C666 BN ISJ EXFFF B3- AT6N DNTJ D1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1350 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 :
- 120 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 :
- 29 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 1 gm/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 8160 ug/kg
- SEX/DURATION :
- female 51 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - behavioral
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 20 mg/kg
- SEX/DURATION :
- female 3 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 76 ug/kg
- SEX/DURATION :
- male 1 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - other effects on male Endocrine - differential effect of sex or castration on observed toxicity
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 8250 ug/kg
- SEX/DURATION :
- female 25 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 1035 mg/kg
- SEX/DURATION :
- female 6-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) 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)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 518 mg/kg
- SEX/DURATION :
- female 6-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 400 mg/kg
- SEX/DURATION :
- female 6-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 4 mg/kg
- SEX/DURATION :
- female 6-13 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 1 mg/kg
- SEX/DURATION :
- female 3 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - other measures of fertility
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 120 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 :
- Unreported
- DOSE :
- 8 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 :
- 144 mg/kg
- SEX/DURATION :
- female 8-16 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 36 mg/kg
- SEX/DURATION :
- female 8-16 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
MUTATION DATA
- TYPE OF TEST :
- Host-mediated assay
- TEST SYSTEM :
- Rodent - mouse Bacteria - Salmonella typhimurium
- DOSE/DURATION :
- 144 mg/kg
- REFERENCE :
- INJHA9 Indian Journal of Heredity. (Genetic Assoc. of India, Indian Veterinary Research Institute, Izatnagar, India) V.1- 1969- Volume(issue)/page/year: 12,21,1980 *** REVIEWS *** TOXICOLOGY REVIEW JMSCA9 Journal of Mental Science. (London, UK) V.4-108, 1857-1962. For publisher information, see BJPYAJ. Volume(issue)/page/year: 106,755,1960 TOXICOLOGY REVIEW IDPYAK Industrial Pharmacology. (Mount Kisco, NY) V.1-3, 1974-79. Discontinued. Volume(issue)/page/year: 1,203,1974 TOXICOLOGY REVIEW ARVPAX Annual Review of Pharmacology. (Palo Alto, CA) V.1-15, 1961-75. For publisher information, see ARPTDI. Volume(issue)/page/year: 5,447,1965
海关数据
中国海关编码：2934300000
- 概述：
- 2934300000. 含一个吩噻嗪环系的化合物(吩噻嗪环系不论是否氢化,化合物未经进一步稠合的 ). 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：
- 2934300000. other compounds containing in the structure a phenothiazine ring-system (whether or not hydrogenated), not further fused. 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：108.15
2、摩尔体积（cm3/mol）：328.7
3、等张比容（90.2K）：828.8
4、表面张力（dyne/cm）：40.3
5、极化率（10-24cm3）：42.87
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:0
3.氢键受体数量:7
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积35
7.重原子数量:28
8.表面电荷:0
9.复杂度:510
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
