2-(3-chlorophenyl)-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 25316
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2ccccc2c(c1C)C(=O)O
• InChI: InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)13-7-2-3-8-14(13)19-16(10)11-5-4-6-12(18)9-11/h2-9H,1H3,(H,20,21)
• InChIKey: CDRUOLULNFZWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Chlorophenyl)-3-methylquinoline-4-carboxylic acid; 2-(3-Chloro-phenyl)-3-methyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 350997-46-5
• MDL Number: MFCD01993648
• PubChem SID: 160988623
• PubChem CID: 874719

CALCULATED PROPERTIES

• Acid pKa: 3.380809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8279321
• LogD (pH = 7.4): 1.5300281
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.875713 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.902

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%