2-amino-1,3-oxazol-4-yl propanoate

• ChemBase ID: 296968
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: CCC(=O)Oc1coc(n1)N
• Canonical SMILES: CCC(=O)Oc1coc(n1)N
• InChI: InChI=1S/C6H8N2O3/c1-2-5(9)11-4-3-10-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: ODQPCRLGIJJOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-oxazol-4-yl propanoate
• IUPAC Traditional name: 2-amino-1,3-oxazol-4-yl propanoate
• Synonyms: 2-Aminooxazole-4-carboxylic acid ethyl ester; Ethyl 2-aminooxazole-4-carboxylate; 2-氨基氧氮杂茂-4-羧酸乙酯

Database IDs

• CAS Number: 177760-52-0
• MDL Number: MFCD06659907
• PubChem SID: 180682499
• PubChem CID: 73995136

CALCULATED PROPERTIES

• Acid pKa: 13.639309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6727155
• LogD (pH = 7.4): 0.67271537
• Log P: 0.6727156
• Molar Refractivity: 37.0139 cm^3
• Polarizability: 13.871609 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%