6-amino-1,4-dihydroquinazolin-4-one

• ChemBase ID: 286943
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1c(N)ccc2c1c(=O)nc[nH]2
• Canonical SMILES: Nc1ccc2c(c1)c(=O)nc[nH]2
• InChI: InChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
• InChIKey: MAIZCACENPZNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-amino-1H-quinazolin-4-one
• Synonyms: 6-Amino-3H-quinazolin-4-one

Database IDs

• CAS Number: 17329-31-6
• MDL Number: MFCD01219542
• PubChem SID: 180672474
• PubChem CID: 334012

CALCULATED PROPERTIES

• Acid pKa: 8.767209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41149777
• LogD (pH = 7.4): 0.396052
• Log P: 0.41342664
• Molar Refractivity: 47.1664 cm^3
• Polarizability: 16.341673 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%