2-[(Z)-N'-hydroxycarbamimidoyl]-N-(pyridin-2-yl)acetamide

• ChemBase ID: 231875
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: C(=O)(Nc1ncccc1)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccccn1)\N
• InChI: InChI=1S/C8H10N4O2/c9-6(12-14)5-8(13)11-7-3-1-2-4-10-7/h1-4,14H,5H2,(H2,9,12)(H,10,11,13)
• InChIKey: WPWUZNVYFDDGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(pyridin-2-yl)acetamide
• IUPAC Traditional name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(pyridin-2-yl)acetamide
• Synonyms: 2-(N-Hydroxycarbamimidoyl)-N-pyridin-2-yl-acetamide

Database IDs

• MDL Number: MFCD04610253
• PubChem SID: 164287785
• PubChem CID: 9661062

CALCULATED PROPERTIES

• Acid pKa: 9.833825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.29586676
• LogD (pH = 7.4): -0.2625399
• Log P: -0.26032642
• Molar Refractivity: 51.1877 cm^3
• Polarizability: 18.773941 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.247

Product Information

• Purity: 95%