6-bromo-1,4-dihydroquinazolin-4-one

• ChemBase ID: 293457
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1c(Br)ccc2c1c(=O)nc[nH]2
• Canonical SMILES: Brc1ccc2c(c1)c(=O)nc[nH]2
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-1H-quinazolin-4-one
• Synonyms: 6-BROMOQUINAZOLIN-4(1H)-ONE; 6-Bromoquinazolin-4-ol

Database IDs

• CAS Number: 32084-59-6
• MDL Number: MFCD00115131
• PubChem SID: 180678988
• PubChem CID: 699754

CALCULATED PROPERTIES

• Acid pKa: 8.506853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0106986
• LogD (pH = 7.4): 1.9800982
• Log P: 2.0111053
• Molar Refractivity: 50.0888 cm^3
• Polarizability: 18.095846 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%