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

• ChemBase ID: 802456
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1(=O)CCc2nc(ncc2C1)Cl
• Canonical SMILES: O=C1CCc2c(C1)cnc(n2)Cl
• InChI: InChI=1S/C8H7ClN2O/c9-8-10-4-5-3-6(12)1-2-7(5)11-8/h4H,1-3H2
• InChIKey: WTTFRNDQUFBVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Log P: 1.1052382
• Molar Refractivity: 45.9207 cm^3
• Polarizability: 17.298573 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.59617
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1052382
• LogD (pH = 7.4): 1.1052355

PROPERTIES

Product Information

• Purity: 98%