5-carbamoyl-1,2-dimethylpyridin-1-ium iodide

• ChemBase ID: 159903
• Molecular Formular: C8H11IN2O
• Molecular Mass: 278.09021
• Monoisotopic Mass: 277.99161098
• SMILES: [I-].NC(=O)c1c[n+](c(cc1)C)C
• Canonical SMILES: NC(=O)c1ccc([n+](c1)C)C.[I-]
• InChI: InChI=1S/C8H10N2O.HI/c1-6-3-4-7(8(9)11)5-10(6)2;/h3-5H,1-2H3,(H-,9,11);1H
• InChIKey: KOYKWASDKDIQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoyl-1,2-dimethylpyridin-1-ium iodide
• IUPAC Traditional name: 5-carbamoyl-1,2-dimethylpyridin-1-ium iodide
• Synonyms: 5-Carbamoyl-1-methyl-2-picolinium Iodide; 3-(Aminocarbonyl)-1,6-dimethyl-pyridinium Iodide

Database IDs

• CAS Number: 107971-06-2
• PubChem SID: 162254038
• PubChem CID: 12791792

CALCULATED PROPERTIES

• Acid pKa: 12.53674
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.6716337
• LogD (pH = 7.4): -4.671631
• Log P: -4.6716337
• Molar Refractivity: 43.9759 cm^3
• Polarizability: 16.04647 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: D2O
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603035

A nicotinamide derivative. Intermediate in the synthesis of nudiflorine.

REFERENCES

• Buurman, D. J. et al.; J. Heterocyclic Chem. 23, 1015 (1986)