4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 78027
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: Cl.N1CCC(=CC1)c1ccccc1
• Canonical SMILES: N1CCC(=CC1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-6,12H,7-9H2;1H
• InChIKey: POGWXTJNUCZEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride; 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride; 4-苯基-1,2,3,6-四氢吡啶 盐酸盐

Database IDs

• CAS Number: 43064-12-6
• EC Number: 256-071-5
• MDL Number: MFCD00012752
• PubChem SID: 162042862; 24848180; 24866077
• PubChem CID: 2723860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2172912
• LogD (pH = 7.4): -0.19027123
• Log P: 1.9673721
• Molar Refractivity: 52.175 cm^3
• Polarizability: 20.24183 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-203.5 °C(lit.); 202-203.5°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-40
• Safety Statements: 28-36/37/39-38-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 99%
• Grade: technical grade
• Salt Data: HCl
• Empirical Formula (Hill Notation): C11H13N · HCl

DETAILS

Sigma Aldrich - 134740

Application
WARNING: This compound is closely related to 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine which is suspected of inducing severe and irreversible Parkinsonism symptoms.1,2,3

Sigma Aldrich - 416835

Packaging
5 g in glass bottle