1-methyl-4-phenylpyridin-1-ium iodide

• ChemBase ID: 155469
• Molecular Formular: C12H12IN
• Molecular Mass: 297.13485
• Monoisotopic Mass: 297.00144739
• SMILES: C[n+]1ccc(cc1)c1ccccc1.[I-]
• Canonical SMILES: C[n+]1ccc(cc1)c1ccccc1.[I-]
• InChI: InChI=1S/C12H12N.HI/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-10H,1H3;1H/q+1;/p-1
• InChIKey: RFDFRDXIIKROAI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylpyridin-1-ium iodide
• IUPAC Traditional name: 1 methyl 4 phenylpyridinium iodide
• Synonyms: MPP+ Iodide; N-Methyl-4-phenylpyridinium Iodide; 1-Methyl-4-phenylpyridinium iodide; MPP+ iodide

Database IDs

• CAS Number: 36913-39-0
• MDL Number: MFCD00055096
• PubChem SID: 162249607; 24893235
• PubChem CID: 10924457

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.5405697
• LogD (pH = 7.4): -1.5405697
• Log P: -1.5405697
• Molar Refractivity: 55.1927 cm^3
• Polarizability: 22.550613 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble >10 mg/mL
• Apperance: , tan to yellow solid

Safety Information

• Storage Condition: desiccated
• RTECS: UU6580000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H12IN

DETAILS

Sigma Aldrich - D048

Biochem/physiol Actions
MPP+ iodide is an active metabolite of dopaminergic neurotoxin MPTP.
Caution
Photosensitive.
Preparation Note
Solutions should be freshly prepared.

Toronto Research Chemicals - M326285

Dopaminergic neurotoxin; a selective cytostatic agent in small-cell lung cancer cell lines with neuroendocrine properties.

REFERENCES

• Marini, A.M. et al.: J, Nat. Cancer Inst., 84, 1582 (1992)
• Singh, M. et al.: Arch. Biochem. Biophys., 286, 138 (1992)
• Santiago, M. et al.: J. Neurosci. Meth., 108, 181 (1992)