5-bromo-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 261954
• Molecular Formular: C16H10BrNO2
• Molecular Mass: 328.1601
• Monoisotopic Mass: 326.98949057
• SMILES: c1(c2c(nc(c1)c1ccccc1)cccc2Br)C(=O)O
• Canonical SMILES: Brc1cccc2c1c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H10BrNO2/c17-12-7-4-8-13-15(12)11(16(19)20)9-14(18-13)10-5-2-1-3-6-10/h1-9H,(H,19,20)
• InChIKey: NQQATLYCQLWJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-phenylquinoline-4-carboxylic acid
• Synonyms: 5-bromo-2-phenylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08445215
• PubChem SID: 164317864
• PubChem CID: 16228624

CALCULATED PROPERTIES

• Acid pKa: 3.5356731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.63051
• LogD (pH = 7.4): 1.225096
• Log P: 4.5903115
• Molar Refractivity: 79.6225 cm^3
• Polarizability: 32.875225 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 5.176

Product Information

• Purity: 95%