4-phenyl-1-propylpyridin-1-ium iodide

• ChemBase ID: 137499
• Molecular Formular: C14H16IN
• Molecular Mass: 325.18801
• Monoisotopic Mass: 325.03274752
• SMILES: CCC[n+]1ccc(cc1)c1ccccc1.[I-]
• Canonical SMILES: CCC[n+]1ccc(cc1)c1ccccc1.[I-]
• InChI: InChI=1S/C14H16N.HI/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13;/h3-9,11-12H,2,10H2,1H3;1H/q+1;/p-1
• InChIKey: YHGXBWUGCUYVGY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-propylpyridin-1-ium iodide
• IUPAC Traditional name: 4-phenyl-1-propylpyridin-1-ium iodide
• Synonyms: 4-Phenyl-1-propylpyridinium iodide; 4-苯基-1-丙基吡啶鎓碘化物

Database IDs

• CAS Number: 27132-46-3
• MDL Number: MFCD00134221
• PubChem SID: 162231761
• PubChem CID: 10019185

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.66123927
• LogD (pH = 7.4): -0.66123927
• Log P: -0.66123927
• Molar Refractivity: 64.4653 cm^3
• Polarizability: 26.239937 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33-36/37/38
• Safety Statements: 27-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H373
• 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: 97%
• Empirical Formula (Hill Notation): C14H18IN

DETAILS

Sigma Aldrich - 362158

Warning
Analog of MPTP metabolite. MPTP causes a severe and irreversible Parkinsonism condition in humans and monkeys!