2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid

• ChemBase ID: 25478
• Molecular Formular: C16H9BrClNO2
• Molecular Mass: 362.60516
• Monoisotopic Mass: 360.95051821
• SMILES: c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C16H9BrClNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)
• InChIKey: UEYRXZBCYPCXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
• Synonyms: 2-(3-Bromophenyl)-6-chloroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420111
• PubChem SID: 160988785
• PubChem CID: 25218890

CALCULATED PROPERTIES

• Acid pKa: 3.5560596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2564592
• LogD (pH = 7.4): 1.8364234
• Log P: 5.1943564
• Molar Refractivity: 84.4273 cm^3
• Polarizability: 34.76705 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