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

• ChemBase ID: 33110
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: o1c(nnc1C)N
• Canonical SMILES: Cc1nnc(o1)N
• InChI: InChI=1S/C3H5N3O/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
• InChIKey: XPXWYVCQCNFIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52838-39-8
• MDL Number: MFCD03703470
• PubChem SID: 160996417
• PubChem CID: 2060250

CALCULATED PROPERTIES

• Acid pKa: 13.040394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0669264
• LogD (pH = 7.4): -1.0669266
• Log P: -1.0669256
• Molar Refractivity: 25.598 cm^3
• Polarizability: 8.469232 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Hydrophobicity(logP): -1.164

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%