1,3,4-oxadiazol-2-amine

• ChemBase ID: 116126
• Molecular Formular: C2H3N3O
• Molecular Mass: 85.06472
• Monoisotopic Mass: 85.02761173
• SMILES: c1(nnco1)N
• Canonical SMILES: Nc1nnco1
• InChI: InChI=1S/C2H3N3O/c3-2-5-4-1-6-2/h1H,(H2,3,5)
• InChIKey: APKZPKINPXTSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3775-60-8
• MDL Number: MFCD17677516
• PubChem SID: 162100950
• PubChem CID: 239787

CALCULATED PROPERTIES

• Acid pKa: 11.715347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1899908
• LogD (pH = 7.4): -1.1900102
• Log P: -1.1899904
• Molar Refractivity: 21.1573 cm^3
• Polarizability: 6.7441244 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.539

Product Information

• Purity: 95+%