6-bromo-2-methylquinazolin-4-ol

• ChemBase ID: 804615
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1(ccc2nc(nc(c2c1)O)C)Br
• Canonical SMILES: Brc1ccc2c(c1)c(O)nc(n2)C
• InChI: InChI=1S/C9H7BrN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
• InChIKey: MNYWPPKPTICBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylquinazolin-4-ol
• IUPAC Traditional name: 6-bromo-2-methylquinazolin-4-ol
• Synonyms: 6-BROMO-2-METHYLQUINAZOLIN-4-OL

Database IDs

• CAS Number: 5426-59-5

CALCULATED PROPERTIES

• Acid pKa: 12.737306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0613735
• LogD (pH = 7.4): 3.061374
• Log P: 3.061376
• Molar Refractivity: 53.3421 cm^3
• Polarizability: 21.177713 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%