2-methylquinoline-6-carboxylic acid

• ChemBase ID: 64735
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c2c(cc(C(=O)O)cc2)ccc1C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-7-2-3-8-6-9(11(13)14)4-5-10(8)12-7/h2-6H,1H3,(H,13,14)
• InChIKey: IZONZQFTYGVOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-6-carboxylic acid
• IUPAC Traditional name: 2-methylquinoline-6-carboxylic acid
• Synonyms: 2-methyl-6-quinolinecarboxylic acid; 2-Methylquinoline-6-carboxylic acid

Database IDs

• CAS Number: 635-80-3
• MDL Number: MFCD00748504
• PubChem SID: 162030474
• PubChem CID: 604483

CALCULATED PROPERTIES

• Acid pKa: 2.9779606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.009329642
• LogD (pH = 7.4): -1.3480937
• Log P: 0.37690866
• Molar Refractivity: 51.827 cm^3
• Polarizability: 21.033302 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-272°C
• Hydrophobicity(logP): 2.579

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%