4-methylquinoline-6-carboxylic acid

• ChemBase ID: 118901
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1c2c(nccc2C)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(C)ccn2
• InChI: InChI=1S/C11H9NO2/c1-7-4-5-12-10-3-2-8(11(13)14)6-9(7)10/h2-6H,1H3,(H,13,14)
• InChIKey: CPOLAGTVBYOMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-methylquinoline-6-carboxylic acid
• Synonyms: 4-methylquinoline-6-carboxylic acid

Database IDs

• CAS Number: 7101-68-0
• MDL Number: MFCD02690166
• PubChem SID: 162102940
• PubChem CID: 4392676

CALCULATED PROPERTIES

• Acid pKa: 3.4180799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8315413
• LogD (pH = 7.4): -0.66257566
• Log P: 1.1094484
• Molar Refractivity: 52.2767 cm^3
• Polarizability: 21.032518 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.118

Product Information

• Purity: 95+%