2,4-Pyrimidinediamine,5-[(4-bromo-3,5-dimethoxyphenyl)methyl]-
- 中文别名：溴莫普林
- 中文释义：溴莫普林;5-(3,5-二甲氧基-4-溴苄基)-2,4-二氨基嘧啶;5-[(4-溴-3,5-二甲氧基苯基)甲基]-2,4-嘧啶二胺;溴烯尿苷
- 英文别名：Brodimoprim;
5-[(4-bromo-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
- CAS No.：56518-41-3
- 分子式：
C13H15BrN4O2
- 分子量：339.19
- 精确分子量：338.03800
- PSA：96.28000
- InChI：InChI=1/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
- 分子结构式：
物化性质
- 密度：
- 1.514g/cm3
- 沸点：
- 563.8ºC at 760mmHg
- 闪点：
- 294.7ºC
- 折射率：
- 1.645
- 其它信息：
1.性状：从甲醇结晶。
2.熔点：225～228℃。
3.pKa 7.15。
安全信息
- 密度：
- 1.514g/cm3
- 沸点：
- 563.8ºC at 760mmHg
- 闪点：
- 294.7ºC
- 折射率：
- 1.645
- 其它信息：
1.性状：从甲醇结晶。
2.熔点：225～228℃。
3.pKa 7.15。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UV8139340
- CHEMICAL NAME :
- 2,4-Pyrimidinediamine, 5-((4-bromo-3,5-dimethoxyphenyl)methyl)-
- CAS REGISTRY NUMBER :
- 56518-41-3
- BEILSTEIN REFERENCE NO. :
- 0760113
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C13-H15-Br-N4-O2
- MOLECULAR WEIGHT :
- 339.23
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 :
- 2514 mg/kg
- TOXIC EFFECTS :
- Behavioral - excitement Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 3724 mg/kg
- TOXIC EFFECTS :
- Behavioral - excitement Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 147 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1054 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >8 gm/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 104 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 13650 mg/kg/13W-C
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 1040 mg/kg/13W-C
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Gastrointestinal - nausea or vomiting Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- JCHEEU Journal of Chemotherapy. (Edizioni Riviste Scientifiche, via R. Giuliani, 419, 50141 Florence, Italy) V.1- 1989- Volume(issue)/page/year: 5,400,1993
海关数据
中国海关编码：2933599090
- 概述：
- 2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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：
- 2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. 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：81.26
2、 摩尔体积（cm3/mol）：224.0
3、 等张比容（90.2K）：622.1
4、 表面张力（dyne/cm）：59.4
5、 极化率（10-24cm3）：32.21
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:2
3.氢键受体数量:6
4.可旋转化学键数量:4
5.互变异构体数量:9
6.拓扑分子极性表面积96.3
7.重原子数量:20
8.表面电荷:0
9.复杂度:296
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
