1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine hydrochloride

• ChemBase ID: 133407
• Molecular Formular: C19H26ClNS
• Molecular Mass: 335.93444
• Monoisotopic Mass: 335.14744852
• SMILES: c1ccc2c(c1)cc(s2)C1(CCCCC1)N1CCCCC1.Cl
• Canonical SMILES: C1CCN(CC1)C1(CCCCC1)c1cc2c(s1)cccc2.Cl
• InChI: InChI=1S/C19H25NS.ClH/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18;/h3-4,9-10,15H,1-2,5-8,11-14H2;1H
• InChIKey: XBOZTWUGBRZVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine hydrochloride
• IUPAC Traditional name: BTCP hydrochloride
• Synonyms: N-[1-(Benzo[b]thien-2-yl-cyclohexyl)]piperidine hydrochloride; BTCP hydrochloride

Database IDs

• CAS Number: 112726-66-6
• MDL Number: MFCD00153777
• PubChem SID: 162227684; 24278283
• PubChem CID: 11957484

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0065646
• LogD (pH = 7.4): 2.4892576
• Log P: 5.4965124
• Molar Refractivity: 90.7707 cm^3
• Polarizability: 36.896618 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: >180 mg/mL
• Apperance: white solid

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... SLC6A3(6531)

DETAILS

Sigma Aldrich - B138

Biochem/physiol Actions
Potent and selective blocker of dopamine transport with little affinity for phencyclidine sites.