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

• ChemBase ID: 251962
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: c1(=O)c2c(ncn1N)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(cn2)N
• InChI: InChI=1S/C8H6BrN3O/c9-5-1-2-7-6(3-5)8(13)12(10)4-11-7/h1-4H,10H2
• InChIKey: KAUIMEGESZUAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-bromo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-6-bromoquinazolin-4-one
• Synonyms: 3-amino-6-bromoquinazolin-4(3H)-one

Database IDs

• CAS Number: 96498-79-2
• MDL Number: MFCD07838463
• PubChem SID: 164307872
• PubChem CID: 8893232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1962548
• LogD (pH = 7.4): 1.1970091
• Log P: 1.1970187
• Molar Refractivity: 55.0063 cm^3
• Polarizability: 19.339582 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.186

Product Information

• Purity: 95%