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

• ChemBase ID: 804608
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1CCc2ncncc2C1=O
• Canonical SMILES: O=C1CCCc2c1cncn2
• InChI: InChI=1S/C8H8N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h4-5H,1-3H2
• InChIKey: JUXTWKYSGNVPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 7,8-DIHYDRO-6H-QUINAZOLIN-5-ONE

Database IDs

• CAS Number: 21599-28-0

CALCULATED PROPERTIES

• Acid pKa: 15.3710575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23152873
• LogD (pH = 7.4): 0.23153025
• Log P: 0.23153026
• Molar Refractivity: 40.5672 cm^3
• Polarizability: 15.240123 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%