8-bromo-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 279927
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(c2c(nc(c1)C)c(Br)ccc2)C(=O)O
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)c(Br)ccc2
• InChI: InChI=1S/C11H8BrNO2/c1-6-5-8(11(14)15)7-3-2-4-9(12)10(7)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: IBSBXSPGFHPAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-bromo-2-methylquinoline-4-carboxylic acid
• Synonyms: 8-bromo-2-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175316
• PubChem SID: 164335837
• PubChem CID: 4039825

CALCULATED PROPERTIES

• Acid pKa: 3.5775716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7611428
• LogD (pH = 7.4): -0.6657236
• Log P: 2.6886063
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 23.805855 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.577

Product Information

• Purity: 95%