1-(2H3)methyl-4-phenylpyridin-1-ium iodide

• ChemBase ID: 137608
• 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-(^2H₃)methyl-4-phenylpyridin-1-ium iodide
• IUPAC Traditional name: 1-(^2H₃)methyl-4-phenylpyridin-1-ium iodide
• Synonyms: N-Methyl-d3-4-phenylpyridinium iodide; 1-(Methyl-d3)-4-phenylpyridinium Iodide; MPP+-d3 Iodide; N-(Methyl-d3)-4-phenylpyridinium Iodide; N-甲基-d3-4-苯基碘吡啶

Database IDs

• CAS Number: 207556-07-8; 207556-07-8
• MDL Number: MFCD00134220
• PubChem SID: 24862291; 162231870
• PubChem CID: 16212321

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: 22.6259 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-169 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Empirical Formula (Hill Notation): C12D3H9IN

DETAILS

Sigma Aldrich - 362123

Packaging
25, 100 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M326287

A labelled 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)