methyl 4-amino-1,2,5-oxadiazole-3-carboxylate

• ChemBase ID: 12711
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: c1(c(non1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nonc1N
• InChI: InChI=1S/C4H5N3O3/c1-9-4(8)2-3(5)7-10-6-2/h1H3,(H2,5,7)
• InChIKey: PNFAQDARRSPFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• IUPAC Traditional name: methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
• Synonyms: 4-Amino-furazan-3-carboxylic acid methyl ester; Methyl 4-aminofurazan-3-carboxylate; 4-Amino-3-(methoxycarbonyl)-1,2,5-oxadiazole; Methyl 4-amino-1,2,5-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 159013-94-2
• MDL Number: MFCD00465007
• PubChem SID: 160976018
• PubChem CID: 2054860

CALCULATED PROPERTIES

• Acid pKa: 13.074505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36694995
• LogD (pH = 7.4): 0.3669491
• Log P: 0.16694996
• Molar Refractivity: 33.0958 cm^3
• Polarizability: 11.306022 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C; 194°C
• Hydrophobicity(logP): 0.852

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%