ethyl 2-(furan-2-ylformamido)acetate

• ChemBase ID: 40477
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: C(=O)(c1occc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccco1
• InChI: InChI=1S/C9H11NO4/c1-2-13-8(11)6-10-9(12)7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)
• InChIKey: PPKUFYUCBZLPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66318-15-8
• MDL Number: MFCD00753958
• PubChem SID: 162045240
• PubChem CID: 2763516

CALCULATED PROPERTIES

• Acid pKa: 13.946937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08849414
• LogD (pH = 7.4): 0.08849403
• Log P: 0.08849414
• Molar Refractivity: 48.0263 cm^3
• Polarizability: 18.289223 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%