ethyl (2E)-3-hydroxy-2-formamido(1,2-13C2)prop-2-enoate

• ChemBase ID: 169364
• Molecular Formular: C6H9NO4
• Molecular Mass: 161.12526968
• Monoisotopic Mass: 161.05986745
• SMILES: C(=O)N/[13C](=C/O)/[13C](=O)OCC
• Canonical SMILES: O=CN/[13C](=C/O)/[13C](=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+/i5+1,6+1
• InChIKey: RJBSOMXFPQSWKA-QPACEBKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-hydroxy-2-formamido(1,2-^1^3C₂)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-hydroxy-2-formamido(1,2-^1^3C₂)prop-2-enoate
• Synonyms: 2-(Formylamino)-3-hydroxy-2-propenoic-13C2 Acid Ethyl Ester

Database IDs

• PubChem SID: 162263496
• PubChem CID: 71316933

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: Benzene; Chloroform; Ethyl Acetate
• Apperance: White Wax