6-bromo-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 294746
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: O=C1Nc2c(cc(Br)cc2)CN1
• Canonical SMILES: O=C1NCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C8H7BrN2O/c9-6-1-2-7-5(3-6)4-10-8(12)11-7/h1-3H,4H2,(H2,10,11,12)
• InChIKey: LPMQSNAFKKEZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-quinazolin-2-one
• Synonyms: 6-Bromo-3,4-dihydroquinazolin-2(1H)-one

Database IDs

• CAS Number: 1246765-38-7
• PubChem SID: 180680277
• PubChem CID: 66683712

CALCULATED PROPERTIES

• Acid pKa: 13.031865
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6210666
• LogD (pH = 7.4): 1.6210657
• Log P: 1.6210667
• Molar Refractivity: 50.6718 cm^3
• Polarizability: 18.510654 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%