2-(3-aminophenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 57002
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(cc(c2c(c1)c(cc(n2)c1cccc(c1)N)C(=O)O)C)C
• Canonical SMILES: Nc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H16N2O2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/h3-9H,19H2,1-2H3,(H,21,22)
• InChIKey: CGXNDIVLQCABQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-aminophenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Aminophenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03946311
• PubChem SID: 162061765
• PubChem CID: 4469346

CALCULATED PROPERTIES

• Acid pKa: 3.3189392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.129421
• LogD (pH = 7.4): 0.6814201
• Log P: 3.2795527
• Molar Refractivity: 86.7825 cm^3
• Polarizability: 34.956676 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