2-氯-3-甲基吡啶

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • 结构与计算化学
  • 上游产品

2-氯-3-甲基吡啶 基本信息

中文名称:
2-氯-3-甲基吡啶 
中文别名:
三亚胺醌 
英文名称:
2,5-Cyclohexadiene-1,4-dione,2,3,5-tri-1-aziridinyl-
英文别名:
triaziquone;
Trenimon;
Triethyleneiminobenzoquinone;
Riker 601;
Oncoredox;
2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;
Triaziquinone;
Prenimon;
Treninon;
2.3.5-Tris-aziridino-benzo-1.4-chinon;
Oncovedex;
Triaziquon 
CAS No.:
68-76-8
分 子 式:
C12H13N3O2
分 子 量:
231.25052
精确分子量:
231.10100
PSA:
43.17000
EINECS:
200-692-6
InChI:
The Key: PXSOHRWMIRDKMP-UHFFFAOYSA-N
分子结构式:
SDS:
查看

2-氯-3-甲基吡啶 物化性质

密度:
1.727g/cm3
熔点:
162.5-163ºC
沸点:
376.5ºC at 760 mmHg
闪点:
175.1ºC
折射率:
1.846

2-氯-3-甲基吡啶 安全信息

包装等级:
II
风险类别:
6.1(a)

2-氯-3-甲基吡啶 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DK7175000
CHEMICAL NAME :
p-Benzoquinone, 2,3,5-tris(1-aziridinyl)-
CAS REGISTRY NUMBER :
68-76-8
BEILSTEIN REFERENCE NO. :
0238057
LAST UPDATED :
199710
DATA ITEMS CITED :
98
MOLECULAR FORMULA :
C12-H13-N3-O2
MOLECULAR WEIGHT :
231.28
WISWESSER LINE NOTATION :
L6V DVJ B- AT3NTJ& C- AT3NTJ& E- AT3NTJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 ug/kg
TOXIC EFFECTS :
Blood - leukopenia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 ug/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 :
Parenteral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 ug/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 :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1560 ug/kg/1Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Blood - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
125 ug/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 :
Intraperitoneal
DOSE :
1 mg/kg
SEX/DURATION :
female 1 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - oogenesis
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
125 ug/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Effects on Newborn - germ cell effects (in offspring)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
20 ug/kg
SEX/DURATION :
female 15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - cytological changes (including somatic cell genetic material)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
125 ug/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
125 ug/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Sex chromosome loss and nondisjunction
TYPE OF TEST :
Sex chromosome loss and nondisjunction
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Heritable translocation test
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
DNA inhibition
TYPE OF TEST :
DNA inhibition
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Sister chromatid exchange
TYPE OF TEST :
Sister chromatid exchange
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Sperm Morphology
TYPE OF TEST :
Heritable translocation test
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Sister chromatid exchange
TYPE OF TEST :
Sister chromatid exchange
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Micronucleus test

MUTATION DATA

TYPE OF TEST :
DNA damage
TEST SYSTEM :
Mammal - species unspecified Lymphocyte
DOSE/DURATION :
14 mmol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 65,21,1979 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 9,67,1975 IARC Cancer Review:Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 9,67,1975 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,367,1987 TOXICOLOGY REVIEW ATXKA8 Archiv fuer Toxikologie. (Berlin, Fed. Rep. Ger.) V.15-31, 1954-74. For publisher information, see ARTODN. Volume(issue)/page/year: 28,135,1971

2-氯-3-甲基吡啶 分子结构与计算化学数据

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:5

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积:43.2

7.重原子数量:17

8.表面电荷:0

9.复杂度:494

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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