ethyl [(E)-N'-hydroxycarbamimidoyl]formate

• ChemBase ID: 54111
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: CCOC(=O)/C(=N\O)/N
• Canonical SMILES: CCOC(=O)/C(=N\O)/N
• InChI: InChI=1S/C4H8N2O3/c1-2-9-4(7)3(5)6-8/h8H,2H2,1H3,(H2,5,6)
• InChIKey: QGYKRMZPOOILBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(E)-N'-hydroxycarbamimidoyl]formate
• IUPAC Traditional name: ethyl [(E)-N'-hydroxycarbamimidoyl]formate
• Synonyms: Ethyl aminohydroxyiminoacetate

Database IDs

• CAS Number: 10489-74-4
• MDL Number: MFCD03013442
• PubChem SID: 162058874
• PubChem CID: 6411350

CALCULATED PROPERTIES

• Acid pKa: 7.4138517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27325773
• LogD (pH = 7.4): -0.5604091
• Log P: -0.26801237
• Molar Refractivity: 29.7223 cm^3
• Polarizability: 11.577529 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%