2-(3-bromophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 24665
• Molecular Formular: C16H10BrNO2
• Molecular Mass: 328.1601
• Monoisotopic Mass: 326.98949057
• SMILES: c1(cc(nc2c1cccc2)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
• InChIKey: KBIDGMKRLPPRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(3-Bromophenyl)quinoline-4-carboxylic acid; 2-(3-Bromo-phenyl)-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 298230-83-8
• MDL Number: MFCD00687529
• PubChem SID: 160987972
• PubChem CID: 673699

CALCULATED PROPERTIES

• Acid pKa: 3.5627506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6576164
• LogD (pH = 7.4): 1.2341522
• Log P: 4.5903115
• Molar Refractivity: 79.6225 cm^3
• Polarizability: 32.87101 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 5.153

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%