2-(3-aminophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 56134
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1ccc2c(c1)c(cc(c1cc(ccc1)N)n2)C(=O)O
• Canonical SMILES: Nc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H12N2O2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,17H2,(H,19,20)
• InChIKey: MODPOLBGQUBGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-aminophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(3-Aminophenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 5349-70-2
• MDL Number: MFCD00178259
• PubChem SID: 162060897
• PubChem CID: 747899

CALCULATED PROPERTIES

• Acid pKa: 3.2945297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0759156
• LogD (pH = 7.4): -0.35505918
• Log P: 2.2323945
• Molar Refractivity: 76.7001 cm^3
• Polarizability: 31.427607 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false