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

• ChemBase ID: 802468
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1C(=O)Cc2nc(ncc2C1)Cl
• Canonical SMILES: Clc1nc2CC(=O)CCc2cn1
• InChI: InChI=1S/C8H7ClN2O/c9-8-10-4-5-1-2-6(12)3-7(5)11-8/h4H,1-3H2
• InChIKey: LVOVTKPMERFKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.803032
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6171726
• LogD (pH = 7.4): 1.6171709
• Log P: 1.6171726
• Molar Refractivity: 45.9725 cm^3
• Polarizability: 17.29874 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%