1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase编号: 39951
• 分子式: C16H12N2O3
• 平均质量: 280.27808
• 单一同位素质量: 280.08479225
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2cccnc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-15-13-6-2-1-5-12(13)14(16(20)21)10-18(15)9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,20,21)
• InChIKey: OTNAIBHPYIMBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC传统名: 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid
• 别名: 1-Oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylic acid; 4-Carboxy-1,2-dihydro-1-oxo-2-[(pyridin-3-yl)methyl]isoquinoline; 3-[(4-Carboxy-1-oxoisoquinolin-2(1H)-yl)methyl]pyridine; 1,2-Dihydro-1-oxo-2-[(pyridin-3-yl)methyl]isoquinoline-4-carboxylic acid; 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

登记号

• CAS号: 477851-07-3
• MDL号: MFCD00140332
• PubChem SID: 161003258
• PubChem CID: 1487898

理论计算性质

• Acid pKa: 3.0187807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3264468
• LogD (pH = 7.4): -1.7606076
• Log P: 0.38604075
• 摩尔折射率: 76.7874 cm^3
• 极化性: 28.835035 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 298 (dec) °C; 298°C(dec); 298(dec.)°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%
• 分类: Derivatives & analogs of Natural Compounds