6,8-dibromo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250142
• Molecular Formular: C8H4Br2N2O
• Molecular Mass: 303.93816
• Monoisotopic Mass: 301.86903676
• SMILES: c12c(nc[nH]c1=O)c(cc(c2)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C8H4Br2N2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3H,(H,11,12,13)
• InChIKey: PCUXMFPULVMCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,8-dibromo-3H-quinazolin-4-one
• Synonyms: 6,8-dibromoquinazolin-4(3H)-one

Database IDs

• CAS Number: 17518-85-3
• MDL Number: MFCD00115129
• PubChem SID: 164306052
• PubChem CID: 2727456

CALCULATED PROPERTIES

• Acid pKa: 10.121085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2622335
• LogD (pH = 7.4): 2.2615166
• Log P: 2.262247
• Molar Refractivity: 58.145 cm^3
• Polarizability: 21.030115 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%