8-bromo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 259560
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c12c(nc[nH]c1=O)c(Br)ccc2
• Canonical SMILES: Brc1cccc2c1nc[nH]c2=O
• InChI: InChI=1S/C8H5BrN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,(H,10,11,12)
• InChIKey: YMPLBWWSJVLODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-bromo-3H-quinazolin-4-one
• Synonyms: 8-bromo-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD09954862
• PubChem SID: 164315470
• PubChem CID: 12667711

CALCULATED PROPERTIES

• Acid pKa: 10.15701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4934787
• LogD (pH = 7.4): 1.492822
• Log P: 1.4934944
• Molar Refractivity: 50.5222 cm^3
• Polarizability: 17.915247 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%