6-bromo-4-hydroxy-8-methylquinoline-3-carboxylic acid

• ChemBase ID: 264411
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: c12c(c(C(=O)O)cnc1c(cc(c2)Br)C)O
• Canonical SMILES: Brc1cc(C)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C11H8BrNO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: QQAKWUOQYYHCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-hydroxy-8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-hydroxy-8-methylquinoline-3-carboxylic acid
• Synonyms: 6-bromo-4-hydroxy-8-methylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD05228465
• PubChem SID: 164320321
• PubChem CID: 3937418

CALCULATED PROPERTIES

• Acid pKa: 3.5177712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4111971
• LogD (pH = 7.4): 0.037438642
• Log P: 3.417092
• Molar Refractivity: 61.8804 cm^3
• Polarizability: 24.469751 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 4.55

Product Information

• Purity: 95%