6-(bromomethyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 811328
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: c1(ccc2nc([nH]c(=O)c2c1)C)CBr
• Canonical SMILES: BrCc1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C10H9BrN2O/c1-6-12-9-3-2-7(5-11)4-8(9)10(14)13-6/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: YAHALGNQKDVJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one
• Synonyms: 6-BROMOMETHYL-3,4-DIHYDRO-2-METHYL-QUINAZOLIN-4-ONE

Database IDs

• CAS Number: 112888-43-4

CALCULATED PROPERTIES

• Acid pKa: 9.965447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5389256
• LogD (pH = 7.4): 1.5454587
• Log P: 1.5461779
• Molar Refractivity: 60.2403 cm^3
• Polarizability: 21.42805 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%