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

• ChemBase ID: 806662
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1(=O)CCc2ncncc2C1
• Canonical SMILES: O=C1CCc2c(C1)cncn2
• InChI: InChI=1S/C8H8N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h4-5H,1-3H2
• InChIKey: GZYJHRSBGTWWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinazolin-6-one
• IUPAC Traditional name: 7,8-dihydro-5H-quinazolin-6-one
• Synonyms: 5,6,7,8-TETRAHYDRO-6-QUINAZOLINONE

Database IDs

• CAS Number: 944895-73-2

CALCULATED PROPERTIES

• Acid pKa: 12.671151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19667135
• LogD (pH = 7.4): 0.19668536
• Log P: 0.19668789
• Molar Refractivity: 40.4221 cm^3
• Polarizability: 15.253137 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%