7-bromo-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 811441
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(cc2c(cc1)cc(c(n2)C)C(=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C11H8BrNO2/c1-6-9(11(14)15)4-7-2-3-8(12)5-10(7)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: MNECBPMUKCWRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-bromo-2-methylquinoline-3-carboxylic acid
• Synonyms: 7-BROMO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 610277-19-5

CALCULATED PROPERTIES

• Acid pKa: 2.0125806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7465047
• LogD (pH = 7.4): -0.6608194
• Log P: 1.792621
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 23.79547 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%