7-bromo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 66932
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c[nH]c(=O)c2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
• InChIKey: FUGKKMYSCAYXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-bromo-3H-quinazolin-4-one
• Synonyms: 7-Bromo-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 194851-16-6
• MDL Number: MFCD06659945; MFCD07838323
• PubChem SID: 162032668
• PubChem CID: 16276603

CALCULATED PROPERTIES

• Acid pKa: 10.209299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4929112
• LogD (pH = 7.4): 1.4929094
• Log P: 1.4934944
• Molar Refractivity: 50.5222 cm^3
• Polarizability: 17.909231 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%