6-bromo-8-methyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 56212
• Molecular Formular: C17H12BrNO2
• Molecular Mass: 342.18668
• Monoisotopic Mass: 341.00514063
• SMILES: c1(cc(C(=O)O)c2c(c(cc(c2)Br)C)n1)c1ccccc1
• Canonical SMILES: Brc1cc(C)c2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H12BrNO2/c1-10-7-12(18)8-13-14(17(20)21)9-15(19-16(10)13)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)
• InChIKey: GNZJSUBMTVWHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-8-methyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6-Bromo-8-methyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD06127499
• PubChem SID: 162060975
• PubChem CID: 4711654

CALCULATED PROPERTIES

• Acid pKa: 3.5738506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1819584
• LogD (pH = 7.4): 1.7513336
• Log P: 5.103733
• Molar Refractivity: 84.6637 cm^3
• Polarizability: 34.632923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false