6-amino-3,4-dihydroquinazolin-4-one

• ChemBase ID: 18522
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c12c(=O)[nH]cnc1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)c(=O)[nH]cn2
• 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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-amino-3H-quinazolin-4-one
• Synonyms: 6-amino-3,4-dihydroquinazolin-4-one; 6-Amino-3H-quinazolin-4-one

Database IDs

• CAS Number: 17329-31-6
• MDL Number: MFCD01219542; MFCD00234412
• PubChem SID: 160981829
• PubChem CID: 334012

CALCULATED PROPERTIES

• Acid pKa: 10.217865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2928513
• LogD (pH = 7.4): -0.100319766
• Log P: -0.10418416
• Molar Refractivity: 47.5998 cm^3
• Polarizability: 16.138582 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): -0.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%