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

• ChemBase ID: 802472
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: C1C(=O)Cc2ncnc(c2C1)O
• Canonical SMILES: O=C1CCc2c(C1)ncnc2O
• InChI: InChI=1S/C8H8N2O2/c11-5-1-2-6-7(3-5)9-4-10-8(6)12/h4H,1-3H2,(H,9,10,12)
• InChIKey: MAEUQISMSXLAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 4-hydroxy-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 4-HYDROXY-5,6,7,8-TETRAHYDROQUINAZOLIN-7-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.489852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9995124
• LogD (pH = 7.4): 0.99947953
• Log P: 0.99951446
• Molar Refractivity: 42.7683 cm^3
• Polarizability: 15.899858 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%