4-amino-2,3-dihydroquinazolin-2-one

• ChemBase ID: 797271
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1ccc2nc(=O)[nH]c(c2c1)N
• Canonical SMILES: O=c1nc2ccccc2c([nH]1)N
• InChI: InChI=1S/C8H7N3O/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-4H,(H3,9,10,11,12)
• InChIKey: NXBWFXMEJVOABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-amino-3H-quinazolin-2-one
• Synonyms: 4-AMinoquinazolin-2(3H)-one

Database IDs

• CAS Number: 50440-88-5

CALCULATED PROPERTIES

• Acid pKa: 8.156489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.179548
• LogD (pH = 7.4): -0.24021699
• Log P: -0.17869975
• Molar Refractivity: 56.484 cm^3
• Polarizability: 16.368172 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%