N-[(6-chloropyridin-3-yl)methyl]-N'-cyanoethanimidamide

• ChemBase ID: 156910
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: C/C(=N\C#N)/NCc1ccc(nc1)Cl
• Canonical SMILES: N#C/N=C(/NCc1ccc(nc1)Cl)\C
• InChI: InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14)
• InChIKey: AYEAUPRZTZWBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-N'-cyanoethanimidamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-N'-cyanoethanimidamide
• Synonyms: N-(6-Chloro-3-pyridylmethyl)-N′-cyano-acetamidine; Acetamipride-D-desmethyl; N-(6-氯-3-吡啶基甲基)-N′-氰基-乙脒

Database IDs

• CAS Number: 190604-92-3
• MDL Number: MFCD08690484
• PubChem SID: 162251047
• PubChem CID: 11344811

CALCULATED PROPERTIES

• Acid pKa: 18.949385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8352164
• LogD (pH = 7.4): 0.8521442
• Log P: 0.85236436
• Molar Refractivity: 55.5971 cm^3
• Polarizability: 20.462114 Å^3
• Polar Surface Area: 61.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H9ClN4

DETAILS

Sigma Aldrich - 32979

General description
Acetamipride-Metabolite IM-2-1
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH