6-bromo-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 25337
• Molecular Formular: C16H10BrNO2
• Molecular Mass: 328.1601
• Monoisotopic Mass: 326.98949057
• SMILES: c1(c2c(nc(c1)c1ccccc1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)
• InChIKey: PPBAFFAAGXPVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-phenylquinoline-4-carboxylic acid; 6-Bromo-2-phenyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 33007-99-7
• MDL Number: MFCD00206122
• PubChem SID: 160988644
• PubChem CID: 208775

CALCULATED PROPERTIES

• Acid pKa: 3.5572972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.65248
• LogD (pH = 7.4): 1.2324051
• Log P: 4.5903115
• Molar Refractivity: 79.6225 cm^3
• Polarizability: 32.870907 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%