2-[(E)-N'-hydroxycarbamimidoyl]-N-(2-methylphenyl)acetamide

• ChemBase ID: 231873
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=O)(Nc1c(C)cccc1)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\CC(=O)Nc1ccccc1C)/N
• InChI: InChI=1S/C10H13N3O2/c1-7-4-2-3-5-8(7)12-10(14)6-9(11)13-15/h2-5,15H,6H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: IVZFGVGESLEMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-N'-hydroxycarbamimidoyl]-N-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(E)-N'-hydroxycarbamimidoyl]-N-(2-methylphenyl)acetamide
• Synonyms: 2-(N-Hydroxycarbamimidoyl)-N-o-tolyl-acetamide

Database IDs

• MDL Number: MFCD04610249
• PubChem SID: 164287783
• PubChem CID: 5687351

CALCULATED PROPERTIES

• Acid pKa: 10.353278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8549736
• LogD (pH = 7.4): 0.8755025
• Log P: 0.8763099
• Molar Refractivity: 58.0723 cm^3
• Polarizability: 21.388012 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.271

Product Information

• Purity: 95%