2-methylquinoline-4-carboxylic acid

• ChemBase ID: 15130
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c12c(nc(cc1C(=O)O)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-7-6-9(11(13)14)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H,13,14)
• InChIKey: UIDHNPTVQFNWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-methylquinoline-4-carboxylic acid
• Synonyms: 2-Methyl-quinoline-4-carboxylic acid; 2-Methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 634-38-8
• MDL Number: MFCD00093919
• PubChem SID: 160978437
• PubChem CID: 604442

CALCULATED PROPERTIES

• Acid pKa: 3.739337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.004592798
• LogD (pH = 7.4): -1.4326859
• Log P: 1.5988971
• Molar Refractivity: 51.827 cm^3
• Polarizability: 21.040194 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Partition Coefficient: 2.079
• Hydrophobicity(logP): 2.682

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%