4-amino-2-methylquinoline-6-carboxylic acid

• ChemBase ID: 117232
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c12c(nc(cc2N)C)ccc(c1)C(=O)O
• Canonical SMILES: Cc1cc(N)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-6-4-9(12)8-5-7(11(14)15)2-3-10(8)13-6/h2-5H,1H3,(H2,12,13)(H,14,15)
• InChIKey: MRGARODDQXEDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-amino-2-methylquinoline-6-carboxylic acid
• Synonyms: 4-Amino-2-methylquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD06446668
• PubChem SID: 162102132
• PubChem CID: 7137980

CALCULATED PROPERTIES

• Acid pKa: 3.764607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9401151
• LogD (pH = 7.4): -0.95949227
• Log P: -0.9441736
• Molar Refractivity: 56.5274 cm^3
• Polarizability: 22.160032 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.444

Product Information

• Purity: 95+%