methyl 5-amino-1,2-oxazole-4-carboxylate

• ChemBase ID: 144356
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: COC(=O)c1cnoc1N
• Canonical SMILES: COC(=O)c1cnoc1N
• InChI: InChI=1S/C5H6N2O3/c1-9-5(8)3-2-7-10-4(3)6/h2H,6H2,1H3
• InChIKey: SERNWBIIYUJWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-1,2-oxazole-4-carboxylate
• Synonyms: methyl 5-aminoisoxazole-4-carboxylate; Methyl 5-aminoisoxazole-4-carboxylate

Database IDs

• CAS Number: 145798-74-9
• MDL Number: MFCD02936655
• PubChem SID: 162238571
• PubChem CID: 4520536

CALCULATED PROPERTIES

• Acid pKa: 13.0689945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2516289
• LogD (pH = 7.4): 0.2516323
• Log P: 0.25163323
• Molar Refractivity: 33.479 cm^3
• Polarizability: 12.063664 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H6N2O3

DETAILS

Sigma Aldrich - CBR01090

Analysis Note
may contain trace amounts of HCl
Other Notes
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Legal Information
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