恩普氨酯

恩普氨酯 基本信息
CAS号 10087-89-5 分子式 C22H23NO2
分子量 333.42400 精确质量  333.17300
PSA  38.33000 LogP  5.01320

基本信息 展开↓

CAS号:
10087-89-5
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分子式:
C22H23NO2
分子量:
333.42400
中文名称:
恩普氨酯
英文名称:
1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate
中文别名:
恩普氨酯;
英普罗马
英文别名:
1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate;
N-Cyclohexyl-carbamidsaeure-(1,1-diphenyl-propin-(2)-ylester);
Enpromatum [INN-Latin];
Empromate;
ENPROMATE;
Acetylenic carbamate;
Empromato [INN-Spanish];
1,1-Diphenyl-2-propynyl cyclohexylcarbamate;
1,1-Diphenyl-2-propynylcyclophosphamide;
Enpromate [USAN:INN];
1,1-Diphenyl-2-propinyl-cyclohexylcarbamat
精确分子量/精确质量:
333.17300
极性分子表面积/PSA:
38.33000
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: NBEALWAVEGMZQY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.14g/cm3
沸点:
476.9ºC at 760mmHg
闪点:
242.2ºC
折射率:
1.595
蒸汽压:
2.94E-09mmHg at 25°C

安全信息展开↓

海关代码:
2924299090

合成路线查看所有的合成路线

  • 10087-86-2

    10087-86-2

  • +

  • 108-91-8

    环己胺

  • +

  • 1885-14-9

    氯甲酸苯酯

  • 10087-89-5

    恩普氨酯

  • 134-85-0

    4-氯二苯甲酮

  • 10087-89-5

    恩普氨酯

  • 13632-60-5

    13632-60-5

  • 10087-89-5

    恩普氨酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GU7175000
CHEMICAL NAME :
Cyclohexanecarbamic acid, 1,1-diphenyl-2-propynyl ester
CAS REGISTRY NUMBER :
10087-89-5
LAST UPDATED :
199612
DATA ITEMS CITED :
13
MOLECULAR FORMULA :
C22-H23-N-O2
MOLECULAR WEIGHT :
333.46
WISWESSER LINE NOTATION :
L6TJ AMVOXR&R&1U1

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 :
1 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 :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
374 mg/kg
TOXIC EFFECTS :
Tumorigenic - active as anti-cancer agent
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>250 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 :
Primate - monkey
DOSE/DURATION :
>250 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
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1690 mg/kg/27W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors Skin and Appendages - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
31500 mg/kg/67W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Cardiac - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1925 mg/kg/11W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Gastrointestinal - tumors Skin and Appendages - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
13600 mg/kg/40W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Cardiac - tumors Gastrointestinal - tumors

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Rodent - rat Liver
DOSE/DURATION :
10 umol/L
REFERENCE :
ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For publisher information, see EMMUEG. Volume(issue)/page/year: 3,11,1981

海关数据查看详细

中国海关编码:2924299090

概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 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:30.0%
申报要素:
品名, 成分含量, 用途, 包装
摘要/Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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):5

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:6

5.互变异构体数量:2

6.拓扑分子极性表面积:38.3

7.重原子数量:25

8.表面电荷:0

9.复杂度:456

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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