5-(1,2-oxazol-5-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118140
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: c1(oc(nn1)N)c1oncc1
• Canonical SMILES: Nc1nnc(o1)c1ccno1
• InChI: InChI=1S/C5H4N4O2/c6-5-9-8-4(10-5)3-1-2-7-11-3/h1-2H,(H2,6,9)
• InChIKey: OFSMUZYIYKTUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-oxazol-5-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(1,2-oxazol-5-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-isoxazol-5-yl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1105193-74-5
• MDL Number: MFCD11986946
• PubChem SID: 162089879
• PubChem CID: 33679826

CALCULATED PROPERTIES

• Acid pKa: 11.722776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88067394
• LogD (pH = 7.4): -0.8806931
• Log P: -0.88067365
• Molar Refractivity: 47.5784 cm^3
• Polarizability: 13.022131 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.065

Product Information

• Purity: 95+%