4-methylquinoline-2-carboxylic acid

• ChemBase ID: 14306
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c12c(c(cc(n1)C(=O)O)C)cccc2
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14)
• InChIKey: QBDSKOATHWHNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40609-76-5
• MDL Number: MFCD02230093
• PubChem SID: 160977613
• PubChem CID: 748357

CALCULATED PROPERTIES

• Acid pKa: 1.1020132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7468866
• LogD (pH = 7.4): -0.48987916
• Log P: 0.9439652
• Molar Refractivity: 51.9047 cm^3
• Polarizability: 21.042006 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.102

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%