3-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 25312
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C17H13NO2/c1-11-15(17(19)20)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)
• InChIKey: ZSVACLAZDFXWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 3-Methyl-2-phenylquinoline-4-carboxylic acid; 3-Methyl-2-phenyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 43071-45-0
• MDL Number: MFCD00578117
• PubChem SID: 160988619
• PubChem CID: 673710

CALCULATED PROPERTIES

• Acid pKa: 3.4137866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.224002
• LogD (pH = 7.4): 0.9260739
• Log P: 4.1425905
• Molar Refractivity: 77.0409 cm^3
• Polarizability: 32.084846 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 4.18

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%