6-bromo-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 260850
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(c2c(nc(c1)C)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C11H8BrNO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: QOTNALKWUMJLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00115246
• PubChem SID: 164316760
• PubChem CID: 305144

CALCULATED PROPERTIES

• Acid pKa: 3.5905893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7593988
• LogD (pH = 7.4): -0.6662655
• Log P: 2.5493593
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 23.797462 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.552

Product Information

• Purity: 95%