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

• ChemBase ID: 44328
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=N\O)(\C(=O)OCC)/NCc1ccccc1
• Canonical SMILES: CCOC(=O)/C(=N\O)/NCc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c1-2-16-11(14)10(13-15)12-8-9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3,(H,12,13)
• InChIKey: PHPBKSQXILNADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(E)-N-benzyl-N'-hydroxycarbamimidoyl]formate
• IUPAC Traditional name: ethyl [(E)-N-benzyl-N'-hydroxycarbamimidoyl]formate
• Synonyms: Ethyl 2-(benzylamino)-2-(hydroxyimino)acetate

Database IDs

• MDL Number: MFCD09027151
• PubChem SID: 162049091
• PubChem CID: 18526269

CALCULATED PROPERTIES

• Acid pKa: 7.5190363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7299507
• LogD (pH = 7.4): 1.4898783
• Log P: 1.7340702
• Molar Refractivity: 59.1095 cm^3
• Polarizability: 22.875216 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%