ethyl 2-[(Z)-N'-hydroxycarbamimidoyl]acetate

• ChemBase ID: 54171
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: O/N=C(/CC(=O)OCC)\N
• Canonical SMILES: CCOC(=O)C/C(=N/O)/N
• InChI: InChI=1S/C5H10N2O3/c1-2-10-5(8)3-4(6)7-9/h9H,2-3H2,1H3,(H2,6,7)
• InChIKey: WJDYAEIVFPVODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(Z)-N'-hydroxycarbamimidoyl]acetate
• IUPAC Traditional name: ethyl 2-[(Z)-N'-hydroxycarbamimidoyl]acetate
• Synonyms: (N-Hydroxycarbamimidoyl)-acetic acid ethyl ester

Database IDs

• CAS Number: 89364-92-1
• MDL Number: MFCD11227209
• PubChem SID: 162058934
• PubChem CID: 42614171

CALCULATED PROPERTIES

• Acid pKa: 9.985704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57977605
• LogD (pH = 7.4): -0.57002586
• Log P: -0.5687114
• Molar Refractivity: 34.2715 cm^3
• Polarizability: 13.385453 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+