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

• ChemBase ID: 802469
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: C1C(=O)Cc2nc(ncc2C1)N
• Canonical SMILES: Nc1nc2CC(=O)CCc2cn1
• InChI: InChI=1S/C8H9N3O/c9-8-10-4-5-1-2-6(12)3-7(5)11-8/h4H,1-3H2,(H2,9,10,11)
• InChIKey: VGNBGMGOUBNNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.400122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55681324
• LogD (pH = 7.4): 0.55846083
• Log P: 0.55848235
• Molar Refractivity: 45.1203 cm^3
• Polarizability: 16.408707 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%