曲吡那敏

曲吡那敏 基本信息
CAS号 91-81-6 分子式 C16H21N3
分子量 255.35800 精确质量  255.17400
PSA  19.37000 LogP  2.64980

基本信息 展开↓

CAS号:
91-81-6
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分子式:
C16H21N3
分子量:
255.35800
中文名称:
曲吡那敏
英文名称:
N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
中文别名:
曲吡那敏
英文别名:
N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;
Piribenzil;
Tonaril;
N-benzyl-N',N'-dimethyl-N-pyridin-2-yl-ethane-1,2-diamine;
Benzoxale;
Tripelennamin;
Pyribenzamine;
Cizaron;
N-benzyl-N',N'-dimethyl-N-[2]pyridyl-ethylenediamine;
Resistamine;
tripelenamin;
Tripelennamina;
tripelennamine;
Pyrinamine base
精确分子量/精确质量:
255.17400
极性分子表面积/PSA:
19.37000
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:
202-100-1
InChI:
The Key: UFLGIAIHIAPJJC-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
油性液体
沸点:
185 - 190ºC at 1.7 mm Hg

合成路线查看所有的合成路线

  • 872298-31-2

    2-(N-benzyl-pyridin-2-yl-amino)ethanol

  • +

  • 124-40-3

    二甲胺

  • ~75%

  • 91-81-6

    曲吡那敏

  • 109-09-1

    2-氯吡啶

  • 91-81-6

    曲吡那敏

  • 23826-72-4

    N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine

  • 91-81-6

    曲吡那敏

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
US2800000
CHEMICAL NAME :
Pyridine, 2-(benzyl(2-(dimethylamino)ethyl)amino)-
CAS REGISTRY NUMBER :
91-81-6
BEILSTEIN REFERENCE NO. :
0227074
LAST UPDATED :
199612
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C16-H21-N3
MOLECULAR WEIGHT :
255.40
WISWESSER LINE NOTATION :
T6NJ BN1R&2N1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
37 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 - mouse
DOSE/DURATION :
152 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 :
43 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 :
23 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 - guinea pig
DOSE/DURATION :
64 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 :
Mammal - species unspecified
DOSE/DURATION :
61 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Human Liver
DOSE/DURATION :
10 umol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 173,229,1986 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 74620 No. of Facilities: 26 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 1324 (estimated) No. of Female Employees: 667 (estimated)

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:0

3.氢键受体数量:3

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积:19.4

7.重原子数量:19

8.表面电荷:0

9.复杂度:236

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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  • 872298-31-2

    2-(N-benzyl-pyridin-2-yl-amino)ethanol

  • 124-40-3

    二甲胺

  • 23826-72-4

    N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine

  • 109-09-1

    2-氯吡啶

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