1H-Purine-2,6-dione,7-[2-(diethylamino)ethyl]-3,7-dihydro-1,3-dimethyl-
- 中文别名：依他茶碱
- 中文释义：依他茶碱;7-[2-(Diethylamino)ethyl]-1,3-dimethylxanthine
- 英文别名：7-[2-(Diethylamino)ethyl]-1,3-dimethylxanthine;
Ditenate;
ETAFEDRINE;
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol hydrochloride(1:1);
Etafedrine HCl;
Etafedrine hydrochloride [USAN];
7-(2-Diaethylamino-aethyl)-1,3-dimethyl-3,7-dihydro-purin-2,6-dion;
2-N-ethyl-N-methylamino-1-phenylpropanol hydrochloride;
7-(2-diethylamino-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione;
Etafedrine hydrochloride;
etamiphylline;
Nethamine;
Nethamine (TN);
Soluphylline;
7-[2-(diethylamino)ethyl]theophylline;
Etafedrinhydrochlorid
- CAS No.：314-35-2
- 分子式：
C13H21N5O2
- 分子量：279.39
- 精确分子量：279.17000
- PSA：65.06000
- InChI：The Key: AWKLBIOQCIORSB-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.24g/cm3
- 沸点：
- 460.2ºC at 760mmHg
- 闪点：
- 232.1ºC
- 折射率：
- 1.605
安全信息
- 密度：
- 1.24g/cm3
- 沸点：
- 460.2ºC at 760mmHg
- 闪点：
- 232.1ºC
- 折射率：
- 1.605
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH5095000
- CHEMICAL NAME :
- Theophylline, 7-(2-diethylamino)ethyl-
- CAS REGISTRY NUMBER :
- 314-35-2
- BEILSTEIN REFERENCE NO. :
- 0291098
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C13-H21-N5-O2
- MOLECULAR WEIGHT :
- 279.39
- WISWESSER LINE NOTATION :
- T56 BN DN FNVNVJ B2N2&2 F1 H1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 240 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Olfaction) - olfactory nerve change Behavioral - convulsions or effect on seizure threshold Cardiac - change in rate
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 9,201,1990
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1237 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 254 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 182 mg/kg
- TOXIC EFFECTS :
- Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 4,649,1954
海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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
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:4
4.可旋转化学键数量:5
5.互变异构体数量:无
6.拓扑分子极性表面积:61.7
7.重原子数量:20
8.表面电荷:0
9.复杂度:385
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
