7-bromo-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 261640
• Molecular Formular: C16H10BrNO2
• Molecular Mass: 328.1601
• Monoisotopic Mass: 326.98949057
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)O)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H10BrNO2/c17-11-6-7-12-13(16(19)20)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H,(H,19,20)
• InChIKey: GXTQJUJLORLFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-bromo-2-phenylquinoline-4-carboxylic acid
• Synonyms: 7-bromo-2-phenylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00423783
• PubChem SID: 164317550
• PubChem CID: 4501611

CALCULATED PROPERTIES

• Acid pKa: 3.5618916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6564844
• LogD (pH = 7.4): 1.2337672
• Log P: 4.5903115
• Molar Refractivity: 79.6225 cm^3
• Polarizability: 32.871098 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 5.176

Product Information

• Purity: 95%