3-carbamoyl-1-methylpyridin-1-ium iodide

• ChemBase ID: 174019
• Molecular Formular: C7H9IN2O
• Molecular Mass: 264.06363
• Monoisotopic Mass: 263.97596092
• SMILES: c1c[n+](cc(c1)C(=O)N)C.[I-]
• Canonical SMILES: C[n+]1cccc(c1)C(=O)N.[I-]
• InChI: InChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
• InChIKey: IWEIZMCTGMHCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 1-methylnicotinamide iodide
• Synonyms: 3-(Aminocarbonyl)-1-methylpyridinium Iodide; 3-Carbamoyl-1-methylpyridinium Iodide; Nicotinamide Methiodide; 1-Methyl-nicotinamide Iodide

Database IDs

• CAS Number: 6456-44-6
• PubChem SID: 164229929
• PubChem CID: 72660

CALCULATED PROPERTIES

• Acid pKa: 12.235695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.3371544
• LogD (pH = 7.4): -4.337149
• Log P: -4.337155
• Molar Refractivity: 39.1349 cm^3
• Polarizability: 14.284826 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 207-209°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M323235

A nicotinic acid derivative which shows a dopaminergic neurotoxicity.

REFERENCES

• Rollema, H., et al.: J. Med. Chem., 33, 2221 (1990)