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- 吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI)
吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI)
吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI) 基本信息
- 中文名称:
- 吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI)
- 中文别名:
- 吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI);
N-[(2-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide
- 英文名称:
- 3(4H)-Quinazolineacetamide,N-[[(2-methylphenyl)amino]thioxomethyl]-4-oxo-2-phenyl-
- 英文别名:
- N-[(2-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)acetamide;
3(4H)-Quinazolineacetamide,N-[[(2-methylphenyl)amino]thioxomethyl]-4-oxo-2-phenyl-
- CAS No.:
- 72045-61-5
- 分 子 式:
- C24H20N4O2S
- 分 子 量:
- 0
- 精确分子量:
- 428.13100
- PSA:
- 108.11000
- InChI:
- The Key: ZSYJUGLQERKSBZ-UHFFFAOYSA-N
- 分子结构式:
-

- SDS:
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吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI) 物化性质
吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (9CI) 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- YT9950200
- CHEMICAL NAME :
- Urea,
1-((4-oxo-2-phenyl-3,4-dihydro-3-quinazolinyl)acetyl)
-3-(o-tolyl)-2-thio-
- CAS REGISTRY NUMBER :
- 72045-61-5
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C24-H20-N4-O2-S
- MOLECULAR WEIGHT :
- 428.54
- WISWESSER LINE NOTATION :
- T66 BVN ENJ C1VMYUS&MR B1& DR
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 :
- 800 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - effect, not otherwise specified
Behavioral - altered sleep time (including change in righting reflex)
Behavioral - muscle contraction or spasticity
- REFERENCE :
- PJPPAA Polish Journal of Pharmacology and Pharmacy. (ARS Polona, POB 1001,
00-068 Warsaw 1, Poland) V.25- 1973- Volume(issue)/page/year:
31,161,1979
吡啶,1,2,3,6-四氢-5-(5-甲基-3-异[口噁]唑基)- (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):4.6
2.氢键供体数量:2
3.氢键受体数量:4
4.可旋转化学键数量:4
5.互变异构体数量:5
6.拓扑分子极性表面积:106
7.重原子数量:31
8.表面电荷:0
9.复杂度:718
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