硝咪硫鸟嘌呤

硝咪硫鸟嘌呤 基本信息
CAS号 5581-52-2 分子式 C9H8N8O2S
分子量 292.27700 精确质量 　292.04900
PSA 　169.42000 LogP 　1.83240
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
5581-52-2
3D弹球模型：
立即前往扯扯看
分子式：
C9H8N8O2S
分子量：
292.27700
中文名称：
硝咪硫鸟嘌呤
英文名称：
Thiamiprine
中文别名：
硝咪硫鸟嘌呤;
硫咪嘌呤;
依米兰杂质G
英文别名：
Thiamiprine;
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
精确分子量/精确质量：
292.04900
极性分子表面积/PSA：
169.42000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
226-977-5
InChI：
The Key: YFTWHEBLORWGNI-UHFFFAOYSA-N

物化性质展开↓

密度：
2.05g/cm3
熔点：
>200ºC (DEC.)
沸点：
599.6ºC at 760mmHg
闪点：
316.4ºC
折射率：
1.994
存储条件/存储方法：
库房通风低温干燥

安全信息展开↓

海关代码：
2933990090

合成路线查看所有的合成路线

  • 154-42-7

    6-硫鸟嘌呤

  • +

  • 4897-25-0

    5-氯-1-甲基-4-硝基咪唑

  • →

    ~87%

  • 5581-52-2

    硝咪硫鸟嘌呤

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UO7505000
CHEMICAL NAME :
Purine, 2-amino-6-((1-methyl-4-nitroimidazol-5-yl)thio)-
CAS REGISTRY NUMBER :
5581-52-2
LAST UPDATED :
199612
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C9-H8-N8-O2-S
MOLECULAR WEIGHT :
292.31
WISWESSER LINE NOTATION :
T56 BN DM FN HNJ GZ IS- DT5N CNJ C1 ENW

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 :
450 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
RPTOAN Russian Pharmacology and Toxicology (English Translation). Translation of FATOAO. (Euromed Pub., 33, Woodlands Rd., Surbiton, Surrey, UK) V.30- 1967- Volume(issue)/page/year: 34,284,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
136 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
RPTOAN Russian Pharmacology and Toxicology (English Translation). Translation of FATOAO. (Euromed Pub., 33, Woodlands Rd., Surbiton, Surrey, UK) V.30- 1967- Volume(issue)/page/year: 34,284,1971 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5040 mg/kg
SEX/DURATION :
male 4 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
TOIZAG Toho Igakkai Zasshi. Journal of Medical Society of Toho University. (Toho Daigaku Igakkai, 21-16, Omori-nishi, 5-chome, Ota-ku, Tokyo 143, Japan) V.1- 1954- Volume(issue)/page/year: 32,36,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
5 mg/kg
SEX/DURATION :
female 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 4,291,1962
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
7500 ug/kg
SEX/DURATION :
female 6-8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
FESTAS Fertility and Sterility. (American Fertility Soc., 608 13th Ave. S, Birmingham, AL 35282) V.1- 1950- Volume(issue)/page/year: 18,7,1967
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
15 mg/kg
SEX/DURATION :
female 12-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
TNEOAO Transactions of the New England Obstetrical and Gynecological Society. Volume(issue)/page/year: 18,57,1964
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
7500 ug/kg
SEX/DURATION :
female 6-8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
TNEOAO Transactions of the New England Obstetrical and Gynecological Society. Volume(issue)/page/year: 18,57,1964
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
15 mg/kg
SEX/DURATION :
female 4-6 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)
REFERENCE :
TNEOAO Transactions of the New England Obstetrical and Gynecological Society. Volume(issue)/page/year: 18,57,1964
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
42500 ug/kg
SEX/DURATION :
female 4-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
REFERENCE :
CCPTAY Contraception. (Geron-X, Inc., POB 1108, Los Altos, CA 94022) V.1- 1970- Volume(issue)/page/year: 2,85,1970

海关数据查看详细

中国海关编码：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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展开↓

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:8

4.可旋转化学键数量:2

5.互变异构体数量:9

6.拓扑分子极性表面积:169

7.重原子数量:20

8.表面电荷:0

9.复杂度:381

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

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