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

• ChemBase ID: 59229
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: o1c(nc(n1)N)C
• Canonical SMILES: Nc1noc(n1)C
• InChI: InChI=1S/C3H5N3O/c1-2-5-3(4)6-7-2/h1H3,(H2,4,6)
• InChIKey: JEEUSAKCHSWJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-methyl-1,2,4-oxadiazol-3-amine
• Synonyms: 5-Methyl-1,2,4-oxadiazol-3-amine; 5-Methyl-1,2,4-oxadiazol-3-amine

Database IDs

• CAS Number: 40483-47-4
• MDL Number: MFCD08272077
• PubChem SID: 162063992
• PubChem CID: 12255141

CALCULATED PROPERTIES

• Acid pKa: 13.479857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37580663
• LogD (pH = 7.4): -0.375804
• Log P: -0.37580362
• Molar Refractivity: 25.7612 cm^3
• Polarizability: 8.464006 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C3H5N3O

DETAILS

Sigma Aldrich - CBR00048

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.