1-[1-(thiophen-2-yl)cyclohexyl](2H8)pyrrolidine hydrochloride

• ChemBase ID: 178529
• Molecular Formular: C14H22ClNS
• Molecular Mass: 271.84918
• Monoisotopic Mass: 271.11614839
• SMILES: C1(CCCCC1)(N1CCCC1)c1sccc1.Cl
• Canonical SMILES: C1CCC(CC1)(N1CCCC1)c1cccs1.Cl
• InChI: InChI=1S/C14H21NS.ClH/c1-2-8-14(9-3-1,13-7-6-12-16-13)15-10-4-5-11-15;/h6-7,12H,1-5,8-11H2;1H
• InChIKey: XPJMEJRMZUCOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(thiophen-2-yl)cyclohexyl](^2H₈)pyrrolidine hydrochloride
• IUPAC Traditional name: 1-[1-(thiophen-2-yl)cyclohexyl](^2H₈)pyrrolidine hydrochloride
• Synonyms: N-[1-(2-Thienyl)cyclohexyl]pyrrolidine-d8 Hydrochloride; 1-[1-(2-Thienyl)cyclohexyl]pyrrolidine-d8 Hydrochloride

Database IDs

• PubChem SID: 164234439
• PubChem CID: 71752518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.46652696
• LogD (pH = 7.4): 0.95206773
• Log P: 3.9563606
• Molar Refractivity: 69.9354 cm^3
• Polarizability: 27.468317 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T344342

A labelled analog of the hallucinogen Phencyclidine (P295500).

REFERENCES

• Maddox, V.H., et al.: J. Med. Chem., 8, 230 (1965)