1-[2-(naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 153994
• Molecular Formular: C24H23ClF3N
• Molecular Mass: 417.8943296
• Monoisotopic Mass: 417.14711208
• SMILES: c1ccc2cc(ccc2c1)CCN1CCC(=CC1)c1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc2c(c1)cccc2)(F)F.Cl
• InChI: InChI=1S/C24H22F3N.ClH/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18;/h1-9,11,16-17H,10,12-15H2;1H
• InChIKey: WVHBEIJGAINUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: xaliproden hydrochloride
• Synonyms: SR-57746A; 1,2,3,6-Tetrahydro-1-[2-(2-naphthalenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]pyridine hydrochloride; Xaliproden hydrochloride; 1,2,3,6-Tetrahydro-1-[2-(2-naphthalenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]pyridine 盐酸盐; Xaliproden

Database IDs

• CAS Number: 90494-79-4
• MDL Number: MFCD00896209
• PubChem SID: 162248133
• PubChem CID: 128918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.049435
• LogD (pH = 7.4): 4.6601167
• Log P: 6.2308793
• Molar Refractivity: 109.2612 cm^3
• Polarizability: 41.743336 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL
• Apperance: white to off-white solid

Safety Information

• RTECS: UT8405666
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C24H22F3N · HCl

DETAILS

Sigma Aldrich - X4879

Biochem/physiol Actions
5-HT1A serotonin receptor agonist; neuroprotectant