6-bromo-4-hydroxy-8-methylquinoline-3-carbonitrile

• ChemBase ID: 249108
• Molecular Formular: C11H7BrN2O
• Molecular Mass: 263.09008
• Monoisotopic Mass: 261.97417485
• SMILES: c12c(ncc(c1O)C#N)c(cc(c2)Br)C
• Canonical SMILES: N#Cc1cnc2c(c1O)cc(cc2C)Br
• InChI: InChI=1S/C11H7BrN2O/c1-6-2-8(12)3-9-10(6)14-5-7(4-13)11(9)15/h2-3,5H,1H3,(H,14,15)
• InChIKey: OZUKMNIJUXVVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933390
• PubChem SID: 164305018
• PubChem CID: 12423942

CALCULATED PROPERTIES

• Acid pKa: 9.038407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9654822
• LogD (pH = 7.4): 2.955937
• Log P: 2.9656053
• Molar Refractivity: 60.3458 cm^3
• Polarizability: 23.875483 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%