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

• ChemBase ID: 56065
• Molecular Formular: C3H5N3O2
• Molecular Mass: 115.0907
• Monoisotopic Mass: 115.03817642
• SMILES: n1c(c(no1)OC)N
• Canonical SMILES: COc1nonc1N
• InChI: InChI=1S/C3H5N3O2/c1-7-3-2(4)5-8-6-3/h1H3,(H2,4,5)
• InChIKey: BZXHBVIPEFVWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-methoxy-1,2,5-oxadiazol-3-amine
• Synonyms: 4-Methoxy-1,2,5-oxadiazol-3-amine; 4-Methoxy-1,2,5-oxadiazol-3-amine

Database IDs

• CAS Number: 78350-48-8
• MDL Number: MFCD00186404
• PubChem SID: 162060828
• PubChem CID: 575408

CALCULATED PROPERTIES

• Acid pKa: 11.970693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2355912
• LogD (pH = 7.4): -0.23560204
• Log P: -0.23559107
• Molar Refractivity: 28.2192 cm^3
• Polarizability: 9.308984 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C3H5N3O2

DETAILS

Sigma Aldrich - CBR00076

Other Notes
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Legal Information
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