N-(3,4-dichlorophenyl)-2-(N-hydroxycarbamimidoyl)acetamide

• ChemBase ID: 297548
• Molecular Formular: C9H9Cl2N3O2
• Molecular Mass: 262.09266
• Monoisotopic Mass: 261.0071819
• SMILES: c1cc(c(cc1NC(=O)CC(=N)NO)Cl)Cl
• Canonical SMILES: ONC(=N)CC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H9Cl2N3O2/c10-6-2-1-5(3-7(6)11)13-9(15)4-8(12)14-16/h1-3,16H,4H2,(H2,12,14)(H,13,15)
• InChIKey: XJCUNEBJPYZWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-2-(N-hydroxycarbamimidoyl)acetamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-2-(N-hydroxycarbamimidoyl)acetamide
• Synonyms: N-(3,4-Dichlorophenyl)-3-hydroxyamino-3-iminopropionamide; N-(3,4-二氯苯基)-3-羟基胺-3-咪唑丙酰胺

Database IDs

• CAS Number: 763031-30-7
• MDL Number: MFCD08060959
• PubChem SID: 180683079
• PubChem CID: 40517481

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5582228
• Log P: 1.6358112
• Molar Refractivity: 83.5484 cm^3
• Polarizability: 23.462025 Å^3
• Polar Surface Area: 85.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.538033
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.44076395

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A