2-(N'-hydroxycarbamimidoyl)-N-methylacetamide

• ChemBase ID: 286581
• Molecular Formular: C4H9N3O2
• Molecular Mass: 131.13316
• Monoisotopic Mass: 131.06947654
• SMILES: C(/C(=N/O)/N)C(=O)NC
• Canonical SMILES: CNC(=O)C/C(=N/O)/N
• InChI: InChI=1S/C4H9N3O2/c1-6-4(8)2-3(5)7-9/h9H,2H2,1H3,(H2,5,7)(H,6,8)
• InChIKey: RDMCKSRVDHXJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N'-hydroxycarbamimidoyl)-N-methylacetamide
• IUPAC Traditional name: 2-(N'-hydroxycarbamimidoyl)-N-methylacetamide
• Synonyms: 2-(N'-hydroxycarbamimidoyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD11208226
• PubChem SID: 180672112
• PubChem CID: 43155974

CALCULATED PROPERTIES

• Acid pKa: 10.364091
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6764072
• LogD (pH = 7.4): -1.6554711
• Log P: -1.65468
• Molar Refractivity: 31.4727 cm^3
• Polarizability: 11.977857 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.433

Product Information

• Purity: 95%