1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI)
- 中文名称:
- 1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI)
- 中文别名:
- 1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI);
4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinoline-3-carboxamide
- 英文名称:
- (3E)-3-[hydroxy-(3-methylbutylamino)methylidene]-1H-quinoline-2,4-dione
- 英文别名:
- 4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinoline-3-carboxamide;
N-Hydroxy-N-(3-methylbutyl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide;
3-Quinolinecarboxamide,1,2-dihydro-N-hydroxy-N-(3-methylbutyl)-2-oxo
- CAS No.:
- 128366-06-3
- 分 子 式:
-
C15H18N2O3
- 分 子 量:
- 274.315
- 精确分子量:
- 274.13200
- PSA:
- 81.92000
- InChI:
- The Key: GCDVEVQNLOXYAO-UHFFFAOYSA-N3
- 分子结构式:
-

- SDS:
- 查看
1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI) 物化性质
- 密度:
- 1.227g/cm3
- 沸点:
- 451.6ºC at 760 mmHg
- 折射率:
- 1.581
- 蒸汽压:
- 6.06E-09mmHg at 25°C
1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI) 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- VB1171058
- CHEMICAL NAME :
- 3-Quinolinecarboxamide,
1,2-dihydro-N-hydroxy-N-(3-methylbutyl)-2-oxo-
- CAS REGISTRY NUMBER :
- 128366-06-3
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C15-H18-N2-O3
- MOLECULAR WEIGHT :
- 274.35
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 690 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- KHFZAN Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal.
For English translation, see PCJOAU. (V/O Mezhdunarodnaya Kniga, 113095
Moscow, USSR) V.1- 1967- Volume(issue)/page/year: 24(4),31,1990
1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI) 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):3
2.氢键供体数量:3
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:36
6.拓扑分子极性表面积:78.4
7.重原子数量:20
8.表面电荷:0
9.复杂度:429
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
1H-异噻唑并[3,4-d]吡唑并[3,4-b]吡啶(9CI) 上游产品