2-(4-aminophenyl)quinoline-4-carboxylic acid hydrate

• ChemBase ID: 120329
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(cc(nc2c1cccc2)c1ccc(N)cc1)C(=O)O.O
• Canonical SMILES: Nc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O.O
• InChI: InChI=1S/C16H12N2O2.H2O/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15;/h1-9H,17H2,(H,19,20);1H2
• InChIKey: BPLHYJQYMIRLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)quinoline-4-carboxylic acid hydrate
• IUPAC Traditional name: 2-(4-aminophenyl)quinoline-4-carboxylic acid hydrate
• Synonyms: 2-(4-aminophenyl)quinoline-4-carboxylic acid hydrate

Database IDs

• PubChem SID: 162214682
• PubChem CID: 44656511

CALCULATED PROPERTIES

• Acid pKa: 3.8544438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0684263
• LogD (pH = 7.4): -0.35907188
• Log P: 2.3040142
• Molar Refractivity: 76.7001 cm^3
• Polarizability: 31.42296 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O