3-(methoxycarbonyl)-1-(2H3)methylpyridin-1-ium iodide

• ChemBase ID: 172822
• Molecular Formular: C8H10INO2
• Molecular Mass: 279.07497
• Monoisotopic Mass: 278.97562657
• SMILES: c1c[n+](cc(c1)C(=O)OC)C.[I-]
• Canonical SMILES: COC(=O)c1ccc[n+](c1)C.[I-]
• InChI: InChI=1S/C8H10NO2.HI/c1-9-5-3-4-7(6-9)8(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
• InChIKey: GAVGHZAEUQBEFK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-1-(^2H₃)methylpyridin-1-ium iodide
• IUPAC Traditional name: 3-(methoxycarbonyl)-1-(^2H₃)methylpyridin-1-ium iodide
• Synonyms: 3-Methoxycarbonyl-1-(methyl-d3)pyridinium Iodide

Database IDs

• CAS Number: 131448-16-3
• PubChem SID: 164228732
• PubChem CID: 14653360

CALCULATED PROPERTIES

• Acid pKa: 18.74161
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.184318
• LogD (pH = 7.4): -3.184318
• Log P: -3.184318
• Molar Refractivity: 42.0818 cm^3
• Polarizability: 15.937003 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale-Yellow Solid