4-methylquinoline-3-carboxylic acid

• ChemBase ID: 234828
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c(c2c(nc1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1C)cccc2
• InChI: InChI=1S/C11H9NO2/c1-7-8-4-2-3-5-10(8)12-6-9(7)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: DVUSXQGMZHRAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-methylquinoline-3-carboxylic acid
• Synonyms: 4-methylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD18448148
• PubChem SID: 164290738
• PubChem CID: 55271437

CALCULATED PROPERTIES

• Acid pKa: 2.052796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53957766
• LogD (pH = 7.4): -0.8920111
• Log P: 0.92966485
• Molar Refractivity: 52.2767 cm^3
• Polarizability: 21.036863 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%