3-(carboxymethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 144043
• Molecular Formular: C4H4N2O4
• Molecular Mass: 144.08556
• Monoisotopic Mass: 144.01710662
• SMILES: c1c(on[n+]1CC(=O)O)[O-]
• Canonical SMILES: [O-]c1c[n+](no1)CC(=O)O
• InChI: InChI=1S/C4H4N2O4/c7-3(8)1-6-2-4(9)10-5-6/h2H,1H2,(H-,5,7,8,9)
• InChIKey: XHYMGVYSSVQNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: sydnone, 3-(carboxymethyl)-
• Synonyms: 3-(carboxymethyl)-1,2,3-oxadiazol-3-ium-5-olate; 3-(Carboxymethyl)-1,2,3-oxadiazol-3-ium-5-olate

Database IDs

• CAS Number: 26537-53-1
• MDL Number: MFCD08059712
• PubChem SID: 162238260
• PubChem CID: 541944

CALCULATED PROPERTIES

• Acid pKa: -2.8489454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8639607
• LogD (pH = 7.4): -4.863974
• Log P: -4.6258416
• Molar Refractivity: 59.681 cm^3
• Polarizability: 10.640023 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H4N2O4

DETAILS

Sigma Aldrich - CBR00463

Other Notes
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Legal Information
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