2-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylphenyl)acetamide

• ChemBase ID: 231874
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=O)(C/C(=N/O)/N)Nc1ccc(cc1)C
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccc(cc1)C)\N
• InChI: InChI=1S/C10H13N3O2/c1-7-2-4-8(5-3-7)12-10(14)6-9(11)13-15/h2-5,15H,6H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: UFIVRVJPTARXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylphenyl)acetamide
• Synonyms: 2-(N-Hydroxycarbamimidoyl)-N-p-tolyl-acetamide

Database IDs

• CAS Number: 61239-35-8
• MDL Number: MFCD03827214
• PubChem SID: 164287784
• PubChem CID: 5768718

CALCULATED PROPERTIES

• Acid pKa: 10.148149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.854941
• LogD (pH = 7.4): 0.8751809
• Log P: 0.8763099
• Molar Refractivity: 58.0723 cm^3
• Polarizability: 21.387085 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%