6-bromo-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 66923
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1c([nH]c(=O)c2cc(ccc12)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH]c(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-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-2-methyl-3H-quinazolin-4-one
• Synonyms: 6-Bromo-2-methylquinazolin-4(3H)-one; 6-bromo-2-methyl-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 5426-59-5
• MDL Number: MFCD00548197; MFCD09063443
• PubChem SID: 162032659
• PubChem CID: 225168

CALCULATED PROPERTIES

• Acid pKa: 9.940014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5374495
• LogD (pH = 7.4): 1.5413165
• Log P: 1.5421932
• Molar Refractivity: 55.0127 cm^3
• Polarizability: 19.711716 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.091

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%