2-(4-bromophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 24664
• Molecular Formular: C16H10BrNO2
• Molecular Mass: 328.1601
• Monoisotopic Mass: 326.98949057
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10BrNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
• InChIKey: JEUYPXDMAWIMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Bromophenyl)quinoline-4-carboxylic acid; 2-(4-Bromo-phenyl)-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 103914-52-9
• MDL Number: MFCD00160560
• PubChem SID: 160987971
• PubChem CID: 230595

CALCULATED PROPERTIES

• Acid pKa: 3.5714512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6576476
• LogD (pH = 7.4): 1.2341954
• Log P: 4.5903115
• Molar Refractivity: 79.6225 cm^3
• Polarizability: 32.870148 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Partition Coefficient: 4.539
• Hydrophobicity(logP): 5.153

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%