2-(3-bromophenyl)-8-chloroquinoline-4-carboxylic acid

• ChemBase ID: 25538
• Molecular Formular: C16H9BrClNO2
• Molecular Mass: 362.60516
• Monoisotopic Mass: 360.95051821
• SMILES: n1c2c(c(cc1c1cc(Br)ccc1)C(=O)O)cccc2Cl
• Canonical SMILES: Brc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H9BrClNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
• InChIKey: SMECLDDYEFWFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-8-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)-8-chloroquinoline-4-carboxylic acid
• Synonyms: 2-(3-Bromophenyl)-8-chloroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422105
• PubChem SID: 160988845
• PubChem CID: 17376302

CALCULATED PROPERTIES

• Acid pKa: 3.5620322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2623518
• LogD (pH = 7.4): 1.8384275
• Log P: 5.1943564
• Molar Refractivity: 84.4273 cm^3
• Polarizability: 34.792233 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false