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

• ChemBase ID: 813948
• Molecular Formular: C8H6Cl2N2O
• Molecular Mass: 217.05204
• Monoisotopic Mass: 215.98571818
• SMILES: C1CCc2nc(nc(c2C1=O)Cl)Cl
• Canonical SMILES: Clc1nc2CCCC(=O)c2c(n1)Cl
• InChI: InChI=1S/C8H6Cl2N2O/c9-7-6-4(11-8(10)12-7)2-1-3-5(6)13/h1-3H2
• InChIKey: ZKMCPJPQTBHGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-98-0

CALCULATED PROPERTIES

• Acid pKa: 15.041572
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9643024
• LogD (pH = 7.4): 1.9643024
• Log P: 1.9643024
• Molar Refractivity: 51.9319 cm^3
• Polarizability: 19.316986 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%