ethyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 91203
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: s1c(ccc1)c1cc(no1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)c1cccs1
• InChI: InChI=1S/C10H9NO3S/c1-2-13-10(12)7-6-8(14-11-7)9-4-3-5-15-9/h3-6H,2H2,1H3
• InChIKey: YPIUQIUZEYMWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-(2-thienyl)isoxazole-3-carboxylate 97%; ethyl 5-(2-thienyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 90924-54-2
• MDL Number: MFCD02090509
• PubChem SID: 162077907
• PubChem CID: 2745138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.228301
• LogD (pH = 7.4): 2.228301
• Log P: 2.228301
• Molar Refractivity: 55.8055 cm^3
• Polarizability: 22.243773 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47.5-51.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%