2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase编号: 110494
• 分子式: C17H11NO5
• 平均质量: 309.27294
• 单一同位素质量: 309.06372246
• SMILES: OC(=O)C1=C/C(=c/2\[nH]c3ccccc3c(c2)C(=O)O)/C=CC1=O
• Canonical SMILES: OC(=O)C1=C/C(=c\2/cc(C(=O)O)c3c([nH]2)cccc3)/C=CC1=O
• InChI: InChI=1S/C17H11NO5/c19-15-6-5-9(7-12(15)17(22)23)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,18H,(H,20,21)(H,22,23)
• InChIKey: JJPIJLPDVXEHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC传统名: 2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1H-quinoline-4-carboxylic acid
• 别名: 2-(3-CARBOXY-4-HYDROXYPHENYL) QUINOLINE-4-CARBOXYLIC ACID

登记号

• CAS号: 525-48-4
• EC号: 208-373-3
• PubChem SID: 162095960
• PubChem CID: 5356511

理论计算性质

• Acid pKa: 3.576652
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7403172
• LogD (pH = 7.4): -4.9528313
• Log P: 1.4221087
• 摩尔折射率: 86.7455 cm^3
• 极化性: 30.506517 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05215252

MP Biomedicals Rare Chemical collection