4-benzoyl-1,2,5-oxadiazol-3-amine

• ChemBase ID: 28193
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c(non1)N)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1nonc1N)c1ccccc1
• InChI: InChI=1S/C9H7N3O2/c10-9-7(11-14-12-9)8(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12)
• InChIKey: FSUWRFXTSWSYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-benzoyl-1,2,5-oxadiazol-3-amine
• Synonyms: (4-Amino-1,2,5-oxadiazol-3-yl)(phenyl)methanone

Database IDs

• CAS Number: 38924-53-7
• MDL Number: MFCD00462566
• PubChem SID: 160991500
• PubChem CID: 142331

CALCULATED PROPERTIES

• Acid pKa: 13.45781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.822826
• LogD (pH = 7.4): 1.8228257
• Log P: 1.822826
• Molar Refractivity: 51.646 cm^3
• Polarizability: 18.277887 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false