4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 122900
• Molecular Formular: C11H13ClFN
• Molecular Mass: 213.6790232
• Monoisotopic Mass: 213.07205532
• SMILES: C1(=CCNCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C11H12FN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H
• InChIKey: CTTBTYWBXXWBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-(4-Fluorophenyl)-1,2,5,6-tetrahydropyridine Hydrochloride; 4-(p-Fluorophenyl)-1,2,3,6-tetrahydropyridine Hydrochloride; 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• CAS Number: 1978-61-6
• MDL Number: MFCD00035278
• PubChem SID: 162217253
• PubChem CID: 197747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.075072
• LogD (pH = 7.4): -0.051140852
• Log P: 2.110074
• Molar Refractivity: 52.3914 cm^3
• Polarizability: 19.81231 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - F595235

A reagent in the preparation of 4-phenyl-tetrahydrophenyl substituted oxazolidinone derivatives with potent central nervous depressant, analgetic, and antiinflammatory activities as well as α1A adrenergic receptor antagonists.

REFERENCES

• Welstead, W.J. et al.: J. Med. Chem., 16, 1129 (1973)
• Lagu, B. et al.: J. Med. Chem., 43, 2775 (1973)