methyl 2-(furan-2-ylformamido)acetate

• ChemBase ID: 149158
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: COC(=O)CNC(=O)c1ccco1
• Canonical SMILES: COC(=O)CNC(=O)c1ccco1
• InChI: InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
• InChIKey: MPRFBNLQEYNYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(furan-2-ylformamido)acetate
• IUPAC Traditional name: methyl 2-(furan-2-ylformamido)acetate
• Synonyms: N-(2-Furoyl)glycine methyl ester; N-(2-呋喃基)甘氨酸甲酯

Database IDs

• CAS Number: 13290-00-1
• MDL Number: MFCD00192187
• PubChem SID: 24865491; 162243326
• PubChem CID: 518748

CALCULATED PROPERTIES

• Acid pKa: 13.946939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26831383
• LogD (pH = 7.4): -0.2683139
• Log P: -0.26831383
• Molar Refractivity: 43.2777 cm^3
• Polarizability: 16.474583 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H9NO4

DETAILS

Sigma Aldrich - 407860

Packaging
5 g in glass bottle