匹立昔尔

匹立昔尔 基本信息
CAS号 65089-17-0 分子式 C16H19ClN4O2S
分子量 366.86600 精确质量  366.09200
PSA  112.44000 LogP  3.15490

基本信息 展开↓

CAS号:
65089-17-0
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分子式:
C16H19ClN4O2S
分子量:
366.86600
中文名称:
匹立昔尔
英文名称:
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-N-(2-hydroxyethyl)acetamide
中文别名:
匹立昔尔
英文别名:
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-N-(2-hydroxyethyl)acetamide;
2-[4-chloro-6-(2,3-dimethyl-anilino)-pyrimidin-2-ylsulfanyl]-N-(2-hydroxy-ethyl)-acetamide;
Pirinixil;
BR-931;
<<4-chloro-6-<(2,3-dimethylphenyl)amino>-2-pyrimidinyl>thio>-N-(2-hydroxyethyl)acetamide;
2-((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)-N-(2-hydroxyethyl)acetamide;
Pirinixilo [Spanish];
Pirinixilum [INN-Latin];
Pirinixilo [INN-Spanish]
精确分子量/精确质量:
366.09200
极性分子表面积/PSA:
112.44000
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。
InChI:
The Key: RZCKTPORLKUFGY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.37g/cm3
沸点:
609.6ºC at 760 mmHg
闪点:
322.5ºC
折射率:
1.642

合成路线查看所有的合成路线

  • 151-56-4

    乙烯亚胺

  • +

  • 50892-23-4

    匹立尼酸

  • ~56%

  • 65089-17-0

    匹立昔尔

  • 65089-38-5

    65089-38-5

  • 65089-17-0

    匹立昔尔

  • 50892-12-1

    ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate

  • 65089-17-0

    匹立昔尔

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AB5860000
CHEMICAL NAME :
Acetamide, 2-((4-chloro-6-(2,3-xylidino)-2-pyrimidinyl)thio)-N-( 2-hydroxyethyl)-
CAS REGISTRY NUMBER :
65089-17-0
BEILSTEIN REFERENCE NO. :
0845588
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C16-H19-Cl-N4-O2-S
MOLECULAR WEIGHT :
366.90
WISWESSER LINE NOTATION :
T6M CN BHJ BS1VM2Q DG FMR B1 C1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/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 - mouse
DOSE/DURATION :
>5 gm/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
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1575 mg/kg/21D-C
TOXIC EFFECTS :
Liver - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - catalases Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
17 gm/kg/81W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other transferases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
137 gm/kg/81W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Rodent - mouse Cells - not otherwise specified
DOSE/DURATION :
25 umol/L
REFERENCE :
CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 40,36,1980

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):3.3

2.氢键供体数量:3

3.氢键受体数量:6

4.可旋转化学键数量:7

5.互变异构体数量:6

6.拓扑分子极性表面积:112

7.重原子数量:24

8.表面电荷:0

9.复杂度:404

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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