1-[(hydrazinecarbonyl)methyl]pyridin-1-ium chloride

• ChemBase ID: 110524
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: [Cl-].NNC(=O)C[n+]1ccccc1
• Canonical SMILES: NNC(=O)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C7H9N3O.ClH/c8-9-7(11)6-10-4-2-1-3-5-10;/h1-5H,6,8H2;1H
• InChIKey: NDXLVXDHVHWYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(hydrazinecarbonyl)methyl]pyridin-1-ium chloride
• IUPAC Traditional name: 1-[(hydrazinecarbonyl)methyl]pyridin-1-ium chloride
• Synonyms: 1-(Carboxymethyl)pyridinium Chloride Hydrazide; 1-(2-Hydrazino-2-oxoethyl)pyridinium Chloride; Girard-P Reagent; Girard’s P Reagent; Pyridinioacetohydrazide Chloride; Girard's Reagent P; ACETOHYDRAZIDE PYRIDINIUM CHLORIDE

Database IDs

• CAS Number: 1126-58-5; 112-58-5
• PubChem SID: 162095963
• PubChem CID: 70773

CALCULATED PROPERTIES

• Acid pKa: 9.951232
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.8146076
• LogD (pH = 7.4): -4.8143306
• Log P: -4.81323
• Molar Refractivity: 42.4474 cm^3
• Polarizability: 15.987036 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 188-194°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

MP Biomedicals - 05215396

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - G388500

Girard’s reagent used in the identification and quantification of protein carbonylation as well as in the modification of nucleosides and nucleotides. Used in the preparation of potent photoactive agents.

REFERENCES

• Mirzaei, H. et al.: J. Chrom. A, 1134, 122 (2007)
• Kanofsky, J.R. et al.: Photochem. Photobiol., 73, 349 (2007)