1-[(hydrazinecarbonyl)methyl](2H5)pyridin-1-ium chloride

• ChemBase ID: 169633
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1ccc[n+](c1)CC(=O)NN.[Cl-]
• 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](^2H₅)pyridin-1-ium chloride
• IUPAC Traditional name: 1-[(hydrazinecarbonyl)methyl](^2H₅)pyridin-1-ium chloride
• Synonyms: 1-(Carboxymethyl)pyridinium-d6 Chloride Hydrazide; 1-(2-Hydrazino-2-oxoethyl)pyridinium-d5 Chloride; Girard-P Reagent-d5; Girard’s P Reagent-d5; (Pyridinio-d5)acetohydrazide Chloride; Girard's Reagent P-d5

Database IDs

• PubChem SID: 162263765
• PubChem CID: 71317071

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: 16.027105 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G388502

A labelled 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)