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

• ChemBase ID: 56051
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: n1c(c(no1)C)N
• Canonical SMILES: Nc1nonc1C
• InChI: InChI=1S/C3H5N3O/c1-2-3(4)6-7-5-2/h1H3,(H2,4,6)
• InChIKey: QIEJLLIYONRHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17647-70-0
• MDL Number: MFCD00186403
• PubChem SID: 162060814
• PubChem CID: 28674

CALCULATED PROPERTIES

• Acid pKa: 14.435393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5410073
• LogD (pH = 7.4): -0.5410072
• Log P: -0.54100716
• Molar Refractivity: 26.034 cm^3
• Polarizability: 8.465128 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Partition Coefficient: 0.17
• Hydrophobicity(logP): 0.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%