ethyl (2E)-3-hydroxy-2-formamidoprop-2-enoate

• ChemBase ID: 169363
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C(=O)N/C(=C/O)/C(=O)OCC
• Canonical SMILES: O=CN/C(=C/O)/C(=O)OCC
• InChI: InChI=1S/C6H9NO4/c1-2-11-6(10)5(3-8)7-4-9/h3-4,8H,2H2,1H3,(H,7,9)/b5-3+
• InChIKey: RJBSOMXFPQSWKA-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-hydroxy-2-formamidoprop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-hydroxy-2-formamidoprop-2-enoate
• Synonyms: 2-(Formylamino)-3-hydroxy-2-propenoic Acid Ethyl Ester

Database IDs

• CAS Number: 61934-93-8
• PubChem SID: 162263495
• PubChem CID: 71316932

CALCULATED PROPERTIES

• Acid pKa: 8.142829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7081076
• LogD (pH = 7.4): -0.779269
• Log P: -0.70712054
• Molar Refractivity: 37.365 cm^3
• Polarizability: 14.281577 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate