ethyl 2-(thiophen-2-ylformamido)acetate

• ChemBase ID: 40474
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: C(=O)(c1sccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)c1cccs1
• InChI: InChI=1S/C9H11NO3S/c1-2-13-8(11)6-10-9(12)7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)
• InChIKey: XXQPNHJALVNVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thiophen-2-ylformamido)acetate
• IUPAC Traditional name: ethyl 2-(thiophen-2-ylformamido)acetate
• Synonyms: Ethyl 2-[(2-thienylcarbonyl)amino]acetate

Database IDs

• CAS Number: 39978-25-1
• MDL Number: MFCD00701883
• PubChem SID: 162045237
• PubChem CID: 1720748

CALCULATED PROPERTIES

• Acid pKa: 14.076286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94112885
• LogD (pH = 7.4): 0.9411288
• Log P: 0.94112885
• Molar Refractivity: 52.5253 cm^3
• Polarizability: 20.065647 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%