甲乙双酮

甲乙双酮 基本信息
CAS号 115-67-3 分子式 C7H11NO3
分子量 157.16700 精确质量  157.07400
PSA  46.61000 LogP  0.70160

基本信息 展开↓

CAS号:
115-67-3
3D弹球模型:
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分子式:
C7H11NO3
分子量:
157.16700
中文名称:
甲乙双酮
英文名称:
5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione
中文别名:
甲乙双酮;
5-Ethyl-3,5-dimethyloxazolidine-2,4-dione Paradione Parametadione Paramethadione
英文别名:
5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;
5-Aethyl-3,5-dimethyl-oxazolidin-2,4-dion;
5-ethyl-3,5-dimethyl-oxazolidine-2,4-dione;
Paradione;
3,5-Dimethyl-5-ethyl-2,4-oxazoldion;
Parametadiona [INN-Spanish];
Isoethadione;
Paramethadionum [INN-Latin];
Parametadione;
paramethadione;
Parametadiona;
5-Ethyl-3,5-dimethyloxazolidine-2,4-dione;
Paramethadion;
Paramethadionum;
Paradione (TN);
Parametadione [DCIT]
精确分子量/精确质量:
157.07400
极性分子表面积/PSA:
46.61000
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:
204-098-8
InChI:
The Key: VQASKUSHBVDKGU-UHFFFAOYSA-N

安全信息展开↓

海关代码:
2934999090

合成路线查看所有的合成路线

  • 74-88-4

    甲基碘

  • 115-67-3

    甲乙双酮

  • 77-78-1

    硫酸二甲酯

  • 115-67-3

    甲乙双酮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RP9800000
CHEMICAL NAME :
2,4-Oxazolidinedione, 5-ethyl-3,5-dimethyl-
CAS REGISTRY NUMBER :
115-67-3
BEILSTEIN REFERENCE NO. :
0127715
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C7-H11-N-O3
MOLECULAR WEIGHT :
157.19
WISWESSER LINE NOTATION :
T5OVNV EHJ C1 E2 E1

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
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,280,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
750 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: -,280,1972 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
2640 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 37,126,1976
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
2640 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - homeostasis
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 37,126,1976
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
1273 mg/kg
SEX/DURATION :
female 8-10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
REFERENCE :
FEPRA7 Federation Proceedings, Federation of American Societies for Experimental Biology. (Bethesda, MD) V.1-46, 1942-87. Volume(issue)/page/year: 38,438,1979 *** REVIEWS *** TOXICOLOGY REVIEW AJMEAZ American Journal of Medicine. (Technical Pub., 875 Third Ave., New York, NY 10022) V.1- 1946- Volume(issue)/page/year: 38,409,1965

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


1、  摩尔折射率:37.91

2、  摩尔体积(cm3/mol):139.8

3、  等张比容(90.2K):334.0

4、  表面张力(dyne/cm):32.5

5、  极化率(10-24cm3):15.03

计算化学数据


1.疏水参数计算参考值(XlogP):0.8

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积46.6

7.重原子数量:11

8.表面电荷:0

9.复杂度:214

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:1

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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