ammonium 5-carbamoyl-1,2-oxazol-3-olate

• ChemBase ID: 160563
• Molecular Formular: C4H7N3O3
• Molecular Mass: 145.11668
• Monoisotopic Mass: 145.0487411
• SMILES: o1nc(cc1C(=O)N)[O-].[NH4+]
• Canonical SMILES: [O-]c1cc(on1)C(=O)N.[NH4+]
• InChI: InChI=1S/C4H4N2O3.H3N/c5-4(8)2-1-3(7)6-9-2;/h1H,(H2,5,8)(H,6,7);1H3
• InChIKey: DCADWYYAJNIWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 5-carbamoyl-1,2-oxazol-3-olate
• IUPAC Traditional name: ammonium 5-carbamoyl-1,2-oxazol-3-olate
• Synonyms: 5-(Carbamoyl)isoxazol-3-olate, X Ammonium Salt; 2,3-Dihydro-3-oxo-5-isoxazolecarboxamide Ammonium Salt; 3-Hydroxy-5-carbamoylisoxazole Ammonium Salt; NSC 157968; Ammonium 5-(Carbamoyl)isoxazol-3-olate

Database IDs

• CAS Number: 81965-22-2
• PubChem SID: 162254698
• PubChem CID: 46780373

CALCULATED PROPERTIES

• Acid pKa: 5.481493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8945525
• LogD (pH = 7.4): -1.9140055
• Log P: -0.60067517
• Molar Refractivity: 39.3006 cm^3
• Polarizability: 9.765907 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Yellow Solid
• Melting Point: >206°C (dec.)

DETAILS

Toronto Research Chemicals - A633840

It is used for preparation of cephem antibacterial agent.