2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetic acid

• ChemBase ID: 139935
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1cc(oc1)/C=C/C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C9H9NO4/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)/b4-3+
• InChIKey: XJVSWKBQMAOKAX-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetic acid
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)prop-2-enamido]acetic acid
• Synonyms: N-[(2E)-3-(2-Furanyl)-1-oxo-2-propen-1-yl]-glycine; trans-N-(2-Furfurylideneacetyl)glycine; {[(2E)-3-(2-furyl)prop-2-enoyl]amino}acetic acid; N-[(2E)-3-(2-呋喃基)-1-氧代-2-丙烯-1-基]-甘氨酸; 反-N-(2-亚糠基乙酰)甘氨酸

Database IDs

• CAS Number: 124882-74-2
• MDL Number: MFCD00080918
• PubChem SID: 162234181; 24865565
• PubChem CID: 736024

CALCULATED PROPERTIES

• Acid pKa: 3.7925997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6185269
• LogD (pH = 7.4): -3.1748233
• Log P: 0.09104966
• Molar Refractivity: 48.2543 cm^3
• Polarizability: 18.066324 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 221°C; 218-221 °C(lit.)
• Hydrophobicity(logP): 0.694

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - 408409

Packaging
1 g in glass bottle