6-methylquinoline-2-carboxylic acid

• ChemBase ID: 236950
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(C(=O)O)ccc2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)ccc(n2)C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-7-2-4-9-8(6-7)3-5-10(12-9)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: WPEQJEGNZGMHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-methylquinoline-2-carboxylic acid
• Synonyms: 6-methylquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD11656554
• PubChem SID: 164292860
• PubChem CID: 12395202

CALCULATED PROPERTIES

• Acid pKa: 1.15309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86164165
• LogD (pH = 7.4): -0.5780773
• Log P: 1.4372519
• Molar Refractivity: 51.9047 cm^3
• Polarizability: 21.042616 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%