戊诺酰胺

戊诺酰胺 基本信息
CAS号 4171-13-5 分子式 C8H17NO
分子量 143.22700 精确质量  143.13100
PSA  43.09000 LogP  2.24430

基本信息 展开↓

CAS号:
4171-13-5
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分子式:
C8H17NO
分子量:
143.22700
中文名称:
戊诺酰胺
英文名称:
2-ethyl-3-methyl-pentanamide Axiquel Nirvanil
中文别名:
戊诺酰胺;
戊诺酰胺 2-乙基-3-甲基戊酰胺
英文别名:
2-ethyl-3-methyl-pentanamide Axiquel Nirvanil;
2-ethyl-3-methylpentanamide;
Valnoctamide
精确分子量/精确质量:
143.13100
极性分子表面积/PSA:
43.09000
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:
224-033-7
InChI:
The Key: QRCJOCOSPZMDJY-UHFFFAOYSA-N

物化性质展开↓

密度:
0.883g/cm3
熔点:
113.5-114ºC
沸点:
274.4ºC at 760mmHg
闪点:
119.8ºC
折射率:
1.438

安全信息展开↓

海关代码:
2924199090

合成路线查看所有的合成路线

  • 4372-17-2

    2-butan-2-yl-2-ethylpropanedioic acid

  • 4171-13-5

    戊诺酰胺

  • 22414-77-3

    2-ETHYL-3-METHYLPENTANOIC ACID

  • 4171-13-5

    戊诺酰胺

  • 105-43-1

    3-甲基戊酸

  • 4171-13-5

    戊诺酰胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YV5950000
CHEMICAL NAME :
Valeramide, 2-ethyl-3-methyl-
CAS REGISTRY NUMBER :
4171-13-5
BEILSTEIN REFERENCE NO. :
1749434
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C8-H17-N-O
MOLECULAR WEIGHT :
143.26
WISWESSER LINE NOTATION :
ZVY2&Y2&1

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 :
760 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,429,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
580 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,429,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
999 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 62,404,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
540 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,429,1972 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
700 mg/kg
SEX/DURATION :
female 6-12 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - abortion
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 159,6,1965
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
600 mg/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 :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 159,6,1965

海关数据查看详细

中国海关编码:2924199090

概述:
2924199090. 其他无环酰胺(包括无环氨基甲酸酯)(包括其衍生物及盐). 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:
2924199090. other acyclic amides (including acyclic 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):1.9

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:4

5.互变异构体数量:3

6.拓扑分子极性表面积:43.1

7.重原子数量:10

8.表面电荷:0

9.复杂度:112

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:2

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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