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

• ChemBase ID: 802458
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: C1(=O)CCc2nc(ncc2C1)N
• Canonical SMILES: O=C1CCc2c(C1)cnc(n2)N
• InChI: InChI=1S/C8H9N3O/c9-8-10-4-5-3-6(12)1-2-7(5)11-8/h4H,1-3H2,(H2,9,10,11)
• InChIKey: FIHFRXPAAZYGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.367751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04491262
• LogD (pH = 7.4): 0.046526857
• Log P: 0.046547968
• Molar Refractivity: 45.0685 cm^3
• Polarizability: 16.408607 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%