1H-Purine-2,6-dione,3,7-dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-
- 中文别名：丙戊茶碱
- 中文释义：普罗潘非林;3-甲基-1-(5-氧代己基)-7-丙基嘌呤-2,6-二酮;丙戊茶碱;3,7-二氢-3-甲基-1-(5-氧己基)-7-丙基-1H-嘌呤.2,6-二酮:3,7-DIHYDRO-3-METHYL-1-(5-OXOHEXYL)-7-PROPYL-1H-PURINE-2,6-DIONE
- 英文别名：Propentofylline;
3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
- CAS No.：55242-55-2
- 分子式：
C15H22N4O3
- 分子量：306.36
- 精确分子量：306.16900
- PSA：78.89000
- MDL：MFCD00133785
- InChI：InChI=1/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
- 分子结构式：
物化性质
- 外观与性状：
- 灰白色固体
- 密度：
- 1.25 g/cm3
- 熔点：
- 64-66ºC
- 沸点：
- 541.4ºC at 760 mmHg
- 闪点：
- 281.2°C
- 折射率：
- 1.602
- 其它信息：
1.性状：白色结晶性粉末，无臭，味苦。
2溶解度：易溶于甲醇、乙醇或丙酮，略溶于乙醚或水，难溶于正己烷。
3.熔点：69～70℃。
安全信息
- 外观与性状：
- 灰白色固体
- 密度：
- 1.25 g/cm3
- 熔点：
- 64-66ºC
- 沸点：
- 541.4ºC at 760 mmHg
- 闪点：
- 281.2°C
- 折射率：
- 1.602
- 其它信息：
1.性状：白色结晶性粉末，无臭，味苦。
2溶解度：易溶于甲醇、乙醇或丙酮，略溶于乙醚或水，难溶于正己烷。
3.熔点：69～70℃。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UO8438700
- CHEMICAL NAME :
- 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-
- CAS REGISTRY NUMBER :
- 55242-55-2
- BEILSTEIN REFERENCE NO. :
- 1156290
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C15-H22-N4-O3
- MOLECULAR WEIGHT :
- 306.41
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 :
- 940 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - lacrimation Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 196 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 338 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 180 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 780 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - lacrimation Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 346 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 450 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 168 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 405 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - changes in structure or function of salivary glands
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 89 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Gastrointestinal - changes in structure or function of salivary glands
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,357,1986
- 毒理学数据：
急性毒性LD50雄、雌小鼠，雄、雌大鼠(mg/kg)：900，780，1150，940口服；168，170，180，195静脉注射；375，346，199，196腹腔注射；450，508，400，338皮下注射。
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
分子结构数据
1、 摩尔折射率：83.49
2、 摩尔体积（cm3/mol）：243.4
3、 等张比容（90.2K）：640.4
4、 表面张力（dyne/cm）：47.9
5、 极化率（10-24cm3）：33.10
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:7
5.互变异构体数量:3
6.拓扑分子极性表面积75.5
7.重原子数量:22
8.表面电荷:0
9.复杂度:454
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
