4-amino-6,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 123731
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c12c(c(C(=O)O)cnc1c(cc(c2)C)C)N
• Canonical SMILES: Cc1cc(C)c2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-6-3-7(2)11-8(4-6)10(13)9(5-14-11)12(15)16/h3-5H,1-2H3,(H2,13,14)(H,15,16)
• InChIKey: GLGYJXDKOKYSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 4-amino-6,8-dimethylquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218084
• PubChem CID: 43839886

CALCULATED PROPERTIES

• Acid pKa: 2.975152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0675421
• LogD (pH = 7.4): 1.0267352
• Log P: 1.0657822
• Molar Refractivity: 62.0183 cm^3
• Polarizability: 23.929977 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true