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

• ChemBase ID: 117909
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(cc(on1)c1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1cccs1
• InChI: InChI=1S/C9H7NO3S/c1-12-9(11)6-5-7(13-10-6)8-3-2-4-14-8/h2-5H,1H3
• InChIKey: HNUBQXDECCWAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(2-thienyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 517870-23-4
• MDL Number: MFCD03778976
• PubChem SID: 162090005
• PubChem CID: 1256578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.871493
• LogD (pH = 7.4): 1.871493
• Log P: 1.871493
• Molar Refractivity: 51.0569 cm^3
• Polarizability: 20.412327 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.456

Product Information

• Purity: 95+%