N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]acetamide

• ChemBase ID: 273868
• Molecular Formular: C6H13N3O2
• Molecular Mass: 159.18632
• Monoisotopic Mass: 159.10077667
• SMILES: C(=N\O)(/C(NC(=O)C)(C)C)\N
• Canonical SMILES: O/N=C(/C(NC(=O)C)(C)C)\N
• InChI: InChI=1S/C6H13N3O2/c1-4(10)8-6(2,3)5(7)9-11/h11H,1-3H3,(H2,7,9)(H,8,10)
• InChIKey: QFKDBLSOINTUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]acetamide
• IUPAC Traditional name: N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]acetamide
• Synonyms: N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]acetamide

Database IDs

• MDL Number: MFCD12794034
• PubChem SID: 164329778
• PubChem CID: 54592952

CALCULATED PROPERTIES

• Acid pKa: 10.461669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1004254
• LogD (pH = 7.4): -1.0682582
• Log P: -1.067395
• Molar Refractivity: 40.4204 cm^3
• Polarizability: 15.613752 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.815

Product Information

• Purity: 95%