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

• ChemBase ID: 116134
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: c1(c2noc(c2)C)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C6H6N4O2/c1-3-2-4(10-12-3)5-8-9-6(7)11-5/h2H,1H3,(H2,7,9)
• InChIKey: NDDNATQSRAIWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06164558
• PubChem SID: 162101539
• PubChem CID: 17382157

CALCULATED PROPERTIES

• Acid pKa: 11.932452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21526329
• LogD (pH = 7.4): -0.2152751
• Log P: -0.21526311
• Molar Refractivity: 52.4786 cm^3
• Polarizability: 14.758448 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.991

Product Information

• Purity: 95+%