2-methylquinoline-3-carboxylic acid

• ChemBase ID: 113878
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c(nc2c(c1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2nc1C
• InChI: InChI=1S/C11H9NO2/c1-7-9(11(13)14)6-8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H,13,14)
• InChIKey: WXYKQNAKEPRCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-methylquinoline-3-carboxylic acid
• Synonyms: 2-Methyl-quinoline-3-carboxylic acid; 2-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 635-79-0
• MDL Number: MFCD00510998
• PubChem SID: 162098899
• PubChem CID: 1481999

CALCULATED PROPERTIES

• Acid pKa: 2.0678606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.040772766
• LogD (pH = 7.4): -1.3912641
• Log P: 0.42903608
• Molar Refractivity: 51.827 cm^3
• Polarizability: 21.037632 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Partition Coefficient: 2.079
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%; 95+%; 98%