2-methylquinoline-8-carboxylic acid

• ChemBase ID: 278391
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c2nc(ccc2ccc1)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7/h2-6H,1H3,(H,13,14)
• InChIKey: ZGNCKIDXVHSMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-8-carboxylic acid
• IUPAC Traditional name: 2-methylquinoline-8-carboxylic acid
• Synonyms: 2-methylquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD09754135
• PubChem SID: 164334301
• PubChem CID: 11194777

CALCULATED PROPERTIES

• Acid pKa: 1.5468835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4404375
• LogD (pH = 7.4): -1.5262594
• Log P: 0.26093474
• Molar Refractivity: 51.827 cm^3
• Polarizability: 21.038492 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.579

Product Information

• Purity: 95%