2-(chloromethyl)-6-methyl-4-phenylquinazolin-3-ium-3-olate

• ChemBase编号: 164424
• 分子式: C16H13ClN2O
• 平均质量: 284.74022
• 单一同位素质量: 284.07164073
• SMILES: c1c(cc2c(c1)nc([n+](c2c1ccccc1)[O-])CCl)C
• Canonical SMILES: ClCc1nc2ccc(cc2c([n+]1[O-])c1ccccc1)C
• InChI: InChI=1S/C16H13ClN2O/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)19(20)15(10-17)18-14/h2-9H,10H2,1H3
• InChIKey: WFFWEEOVGFHGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-methyl-4-phenylquinazolin-3-ium-3-olate
• IUPAC传统名: 2-(chloromethyl)-6-methyl-4-phenylquinazolin-3-ium-3-olate
• 别名: 2-(Chloromethyl)-6-methyl-4-phenyl-quinazoline 3-Oxide

登记号

• CAS号: 94206-84-5
• PubChem SID: 162258559
• PubChem CID: 739596

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4486196
• LogD (pH = 7.4): 3.4486198
• Log P: 3.4486198
• 摩尔折射率: 81.0506 cm^3
• 极化性: 32.930454 Å^3
• 极化表面积: 38.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - C369255

Chlordiazepoxide intermediate.