6-bromo-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 805268
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1cc2c(cc1Br)cc(c(n2)C)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C11H8BrNO2/c1-6-9(11(14)15)5-7-4-8(12)2-3-10(7)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: SUMQBGSBJLFVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-methylquinoline-3-carboxylic acid
• Synonyms: 6-BROMO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 92513-39-8

CALCULATED PROPERTIES

• Acid pKa: 1.9946038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.751379
• LogD (pH = 7.4): -0.66176105
• Log P: 1.8998529
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 23.795107 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%