methyl N-(4-amino-1,2,5-oxadiazol-3-yl)carbamate

• ChemBase ID: 60811
• Molecular Formular: C4H6N4O3
• Molecular Mass: 158.11544
• Monoisotopic Mass: 158.04399007
• SMILES: c1(c(non1)N)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nonc1N
• InChI: InChI=1S/C4H6N4O3/c1-10-4(9)6-3-2(5)7-11-8-3/h1H3,(H2,5,7)(H,6,8,9)
• InChIKey: XBVVCTSQMFSUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-amino-1,2,5-oxadiazol-3-yl)carbamate
• IUPAC Traditional name: methyl N-(4-amino-1,2,5-oxadiazol-3-yl)carbamate
• Synonyms: Methyl (4-amino-1,2,5-oxadiazol-3-yl)carbamate

Database IDs

• MDL Number: MFCD19103534
• PubChem SID: 162026552
• PubChem CID: 50878115

CALCULATED PROPERTIES

• Acid pKa: 11.878274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22091848
• LogD (pH = 7.4): -0.220932
• Log P: -0.2209183
• Molar Refractivity: 38.2426 cm^3
• Polarizability: 12.484007 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false