5-bromo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 246731
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c12c(=O)[nH]cnc1cccc2Br
• Canonical SMILES: Brc1cccc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C8H5BrN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
• InChIKey: QGHJLGZHULRQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-bromo-3H-quinazolin-4-one
• Synonyms: 5-bromo-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD09954863
• PubChem SID: 164302641
• PubChem CID: 20094096

CALCULATED PROPERTIES

• Acid pKa: 10.015538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4927363
• LogD (pH = 7.4): 1.4925923
• Log P: 1.4934944
• Molar Refractivity: 50.5222 cm^3
• Polarizability: 17.912085 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%