2-(2-chlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 24666
• Molecular Formular: C16H10ClNO2
• Molecular Mass: 283.7091
• Monoisotopic Mass: 283.04000625
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10ClNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h1-9H,(H,19,20)
• InChIKey: QBRGQUCIJZKQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 4-Carboxy-2-(2-chlorophenyl)quinoline; 2-(2-Chlorophenyl)quinoline-4-carboxylic acid; 2-(2-Chloro-phenyl)-quinoline-4-carboxylic acid; 2-(2-Chlorophenyl)-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 20389-09-7
• MDL Number: MFCD00783457
• PubChem SID: 160987973
• PubChem CID: 269171

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5619807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4921265
• LogD (pH = 7.4): 1.0691776
• Log P: 4.425604
• Molar Refractivity: 76.8045 cm^3
• Polarizability: 32.124622 Å^3
• Polar Surface Area: 50.19 Å^2

PROPERTIES

Physical Property

• Melting Point: 264 - 266 °C; 264-266°C; 273 - 275°C
• Hydrophobicity(logP): 4.753

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%