7-bromo-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 261136
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c12c(c(C(=O)O)cc(n1)C)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(cc2C(=O)O)C
• InChI: InChI=1S/C11H8BrNO2/c1-6-4-9(11(14)15)8-3-2-7(12)5-10(8)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: CCSVETPERRNKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444736
• PubChem SID: 164317046
• PubChem CID: 16228174

CALCULATED PROPERTIES

• Acid pKa: 3.6030161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76342434
• LogD (pH = 7.4): -0.664844
• Log P: 2.5390089
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 23.797789 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.577

Product Information

• Purity: 95%