4-chloro-2-methyl-5,6,7,8-tetrahydroquinazolin-6-one

• ChemBase ID: 802463
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: C1(=O)CCc2nc(nc(c2C1)Cl)C
• Canonical SMILES: O=C1CCc2c(C1)c(Cl)nc(n2)C
• InChI: InChI=1S/C9H9ClN2O/c1-5-11-8-3-2-6(13)4-7(8)9(10)12-5/h2-4H2,1H3
• InChIKey: PQEIAONFSQWRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5,6,7,8-tetrahydroquinazolin-6-one
• IUPAC Traditional name: 4-chloro-2-methyl-7,8-dihydro-5H-quinazolin-6-one
• Synonyms: 4-CHLORO-2-METHYL-5,6,7,8-TETRAHYDROQUINAZOLIN-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.946562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6705213
• LogD (pH = 7.4): 1.6705863
• Log P: 1.6705997
• Molar Refractivity: 50.9126 cm^3
• Polarizability: 18.996439 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%