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

• ChemBase ID: 802466
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1C(=O)Cc2ncncc2C1
• Canonical SMILES: O=C1CCc2c(C1)ncnc2
• InChI: InChI=1S/C8H8N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h4-5H,1-3H2
• InChIKey: OLAKUHHSMYDYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.807756
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70860565
• LogD (pH = 7.4): 0.70862037
• Log P: 0.7086223
• Molar Refractivity: 40.4739 cm^3
• Polarizability: 15.253261 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%