2-(4-bromophenyl)-6-methoxyquinoline-4-carboxylic acid

• ChemBase ID: 230772
• Molecular Formular: C17H12BrNO3
• Molecular Mass: 358.18608
• Monoisotopic Mass: 357.00005525
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)Br)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C17H12BrNO3/c1-22-12-6-7-15-13(8-12)14(17(20)21)9-16(19-15)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,20,21)
• InChIKey: RPQNQYFMZUVGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6-methoxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-6-methoxyquinoline-4-carboxylic acid
• Synonyms: 2-(4-Bromo-phenyl)-6-methoxy-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 35181-24-9
• MDL Number: MFCD02159556
• PubChem SID: 164286682
• PubChem CID: 2386001

CALCULATED PROPERTIES

• Acid pKa: 3.5879762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5151048
• LogD (pH = 7.4): 1.0817568
• Log P: 4.4326406
• Molar Refractivity: 86.0857 cm^3
• Polarizability: 35.40015 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.398

Product Information

• Purity: 95%