4-(acetyloxy)-1,3-oxazol-5-yl acetate

• ChemBase ID: 296595
• Molecular Formular: C7H7NO5
• Molecular Mass: 185.13418
• Monoisotopic Mass: 185.03242233
• SMILES: CC(=O)Oc1c(ocn1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ocnc1OC(=O)C
• InChI: InChI=1S/C7H7NO5/c1-4(9)12-6-7(11-3-8-6)13-5(2)10/h3H,1-2H3
• InChIKey: JNTRRDPJKDLPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-1,3-oxazol-5-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)-1,3-oxazol-5-yl acetate
• Synonyms: Oxazole-4,5-dicarboxylic acid dimethyl ester; Dimethyl oxazole-4,5-dicarboxylate; 恶唑-4,5-二羧酸甲酯

Database IDs

• CAS Number: 72030-81-0
• MDL Number: MFCD05863258
• PubChem SID: 180682126
• PubChem CID: 73995109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18659231
• LogD (pH = 7.4): -0.18659231
• Log P: -0.18659231
• Molar Refractivity: 38.599 cm^3
• Polarizability: 15.44694 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C
• Boiling Point: 150°C/12mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%