1-methyl-4-(2-methylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 155439
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: Cc1ccccc1C1=CCN(CC1)C.Cl
• Canonical SMILES: CN1CCC(=CC1)c1ccccc1C.Cl
• InChI: InChI=1S/C13H17N.ClH/c1-11-5-3-4-6-13(11)12-7-9-14(2)10-8-12;/h3-7H,8-10H2,1-2H3;1H
• InChIKey: QLIQCKBPYIWPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-methylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 1-methyl-4-(2-methylphenyl)-3,6-dihydro-2H-pyridine hydrochloride
• Synonyms: 2′-Methyl-MPTP hydrochloride; 1-Methyl-4-(2′-methylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• CAS Number: 102417-86-7
• MDL Number: MFCD00055222
• PubChem SID: 162249577
• PubChem CID: 14751843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.031987507
• LogD (pH = 7.4): 1.7912644
• Log P: 2.8638413
• Molar Refractivity: 62.5109 cm^3
• Polarizability: 23.853481 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-39/23/24/25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Empirical Formula (Hill Notation): C13H17N · HCl

DETAILS

Sigma Aldrich - M103

Biochem/physiol Actions
Dopaminergic neurotoxin that is more toxic in mice than MPTP.