8-chloro-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 25522
• Molecular Formular: C16H10ClNO2
• Molecular Mass: 283.7091
• Monoisotopic Mass: 283.04000625
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1ccccc1
• InChI: InChI=1S/C16H10ClNO2/c17-13-8-4-7-11-12(16(19)20)9-14(18-15(11)13)10-5-2-1-3-6-10/h1-9H,(H,19,20)
• InChIKey: GTLIZJUNIWMBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-phenylquinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-phenylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 181048-56-6
• MDL Number: MFCD00487562
• PubChem SID: 160988829
• PubChem CID: 344150

CALCULATED PROPERTIES

• Acid pKa: 3.562348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4936576
• LogD (pH = 7.4): 1.0696958
• Log P: 4.425604
• Molar Refractivity: 76.8045 cm^3
• Polarizability: 32.1366 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.331

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%