1,2,4-oxadiazol-3-amine

• ChemBase ID: 243057
• Molecular Formular: C2H3N3O
• Molecular Mass: 85.06472
• Monoisotopic Mass: 85.02761173
• SMILES: n1c(noc1)N
• Canonical SMILES: Nc1nocn1
• InChI: InChI=1S/C2H3N3O/c3-2-4-1-6-5-2/h1H,(H2,3,5)
• InChIKey: XWESVPXIDGLPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 1,2,4-oxadiazol-3-amine
• Synonyms: 1,2,4-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD16990585
• PubChem SID: 164298967
• PubChem CID: 17991084

CALCULATED PROPERTIES

• Acid pKa: 13.289693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49886853
• LogD (pH = 7.4): -0.49886888
• Log P: -0.49886835
• Molar Refractivity: 21.3205 cm^3
• Polarizability: 6.740889 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.527

Product Information

• Purity: 95%