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

• ChemBase ID: 58287
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: n1c(onc1C)N
• Canonical SMILES: Cc1noc(n1)N
• InChI: InChI=1S/C3H5N3O/c1-2-5-3(4)7-6-2/h1H3,(H2,4,5,6)
• InChIKey: LGNNZKURGCOEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3663-39-6
• MDL Number: MFCD08272076
• PubChem SID: 162063050
• PubChem CID: 567118

CALCULATED PROPERTIES

• Acid pKa: 11.8697195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21273246
• LogD (pH = 7.4): 0.21272747
• Log P: 0.21274167
• Molar Refractivity: 25.4722 cm^3
• Polarizability: 8.4644985 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%