6-methylquinoline-3-carboxylic acid

• ChemBase ID: 805294
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1cc2c(cc1C)cc(cn2)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: XILGKXKKWQIQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methylquinoline-3-carboxylic acid
• Synonyms: 6-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 254883-95-9

CALCULATED PROPERTIES

• Acid pKa: 3.996333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54707515
• LogD (pH = 7.4): -0.9821904
• Log P: 1.8897593
• Molar Refractivity: 52.2767 cm^3
• Polarizability: 21.03707 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%