2-[(Z)-N'-hydroxycarbamimidoyl]-N-phenylacetamide

• ChemBase ID: 261907
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=O)(C/C(=N/O)/N)Nc1ccccc1
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccccc1)\N
• InChI: InChI=1S/C9H11N3O2/c10-8(12-14)6-9(13)11-7-4-2-1-3-5-7/h1-5,14H,6H2,(H2,10,12)(H,11,13)
• InChIKey: XTQZAZLVSUZNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-phenylacetamide
• IUPAC Traditional name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-phenylacetamide
• Synonyms: 2-(N'-hydroxycarbamimidoyl)-N-phenylacetamide

Database IDs

• MDL Number: MFCD00456505
• PubChem SID: 164317817
• PubChem CID: 13380562

CALCULATED PROPERTIES

• Acid pKa: 10.249097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34153876
• LogD (pH = 7.4): 0.36193806
• Log P: 0.36288846
• Molar Refractivity: 53.0311 cm^3
• Polarizability: 19.628456 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%