6-bromo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 75461
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c[nH]c(=O)c2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH]cn2
• 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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3H-quinazolin-4-one
• Synonyms: 6-Bromo-3,4-dihydro-4-oxoquinazoline; 6-Bromoquinazolin-4(3H)-one 98%; 6-bromoquinazolin-4(3H)-one; 6-bromo-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 32084-59-6
• MDL Number: MFCD05662718; MFCD01219541
• PubChem SID: 162040379
• PubChem CID: 699754

CALCULATED PROPERTIES

• Polarizability: 17.90912 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.184358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4913485
• LogD (pH = 7.4): 1.4929094
• Log P: 1.4934944
• Molar Refractivity: 50.5222 cm^3

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C; 272-275°C
• Hydrophobicity(logP): 1.226

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%