methyl 2-[3-(furan-2-yl)prop-2-enamido]acetate

• ChemBase ID: 138928
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: COC(=O)CNC(=O)/C=C/c1ccco1
• Canonical SMILES: COC(=O)CNC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C10H11NO4/c1-14-10(13)7-11-9(12)5-4-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,12)
• InChIKey: BHKITARSEBNDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(furan-2-yl)prop-2-enamido]acetate
• IUPAC Traditional name: methyl 2-[3-(furan-2-yl)prop-2-enamido]acetate
• Synonyms: N-(2-Furfurylideneacetyl)glycine methyl ester; N-(2-呋喃亚甲基乙酰)甘氨酸甲酯

Database IDs

• CAS Number: 73353-76-1
• MDL Number: MFCD00192186
• PubChem SID: 24865971; 162233179
• PubChem CID: 5800159

CALCULATED PROPERTIES

• Acid pKa: 12.443318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23694001
• LogD (pH = 7.4): 0.23694019
• Log P: 0.23694372
• Molar Refractivity: 53.0234 cm^3
• Polarizability: 20.125801 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H11NO4