2-[(1E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium

• ChemBase ID: 129089
• Molecular Formular: C7H9N2O+
• Molecular Mass: 137.15916
• Monoisotopic Mass: 137.07148792
• SMILES: O/N=C/c1cccc[n+]1C
• Canonical SMILES: O/N=C/c1cccc[n+]1C
• InChI: InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
• InChIKey: JBKPUQTUERUYQE-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium
• IUPAC Traditional name: pralidoximum
• Synonyms: 1-methylpyridine-6-carbaldehyde oxime; Pralidoxime

Database IDs

• CAS Number: 6735-59-7
• PubChem SID: 162223388
• PubChem CID: 6789253; 5809697
• CHEBI ID: 8354
• ATC CODE: V03AB04
• CHEMBL: 1420
• Chemspider ID: 5193737
• DrugBank ID: DB00733
• KEGG ID: C07400
• Unique Ingredient Identifier: P7MU9UTP52
• Wikipedia Title: Pralidoxime

CALCULATED PROPERTIES

• Acid pKa: 5.7806177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4252226
• LogD (pH = 7.4): -4.3101006
• Log P: -3.257119
• Molar Refractivity: 40.3265 cm^3
• Polarizability: 14.695804 Å^3
• Polar Surface Area: 36.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: RX-only
• Pregnancy Category: C