2,4-dichloro-5,6,7,8-tetrahydroquinazolin-6-one

• ChemBase ID: 802465
• Molecular Formular: C8H6Cl2N2O
• Molecular Mass: 217.05204
• Monoisotopic Mass: 215.98571818
• SMILES: C1(=O)CCc2nc(nc(c2C1)Cl)Cl
• Canonical SMILES: O=C1CCc2c(C1)c(Cl)nc(n2)Cl
• InChI: InChI=1S/C8H6Cl2N2O/c9-7-5-3-4(13)1-2-6(5)11-8(10)12-7/h1-3H2
• InChIKey: FDTUIFMLJVJYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5,6,7,8-tetrahydroquinazolin-6-one
• IUPAC Traditional name: 2,4-dichloro-7,8-dihydro-5H-quinazolin-6-one
• Synonyms: 2,4-DICHLORO-7,8-DIHYDROQUINAZOLIN-6(5H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.56041
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9294597
• LogD (pH = 7.4): 1.9294301
• Log P: 1.92946
• Molar Refractivity: 51.7868 cm^3
• Polarizability: 19.316317 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%