8-bromo-1,4-dihydroquinazolin-4-one

• ChemBase ID: 67138
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: [nH]1cnc(=O)c2cccc(c12)Br
• Canonical SMILES: Brc1cccc2c1[nH]cnc2=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-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-bromo-1H-quinazolin-4-one
• Synonyms: 8-Bromo-4(1H)-quinazolinone

Database IDs

• CAS Number: 77150-35-7
• MDL Number: MFCD10699396
• PubChem SID: 162032874
• PubChem CID: 12667711

CALCULATED PROPERTIES

• Acid pKa: 8.221003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.010321
• LogD (pH = 7.4): 1.9532821
• Log P: 2.0111053
• Molar Refractivity: 50.0888 cm^3
• Polarizability: 18.09799 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%