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112726-66-6 molecular structure
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1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine hydrochloride

ChemBase ID: 133407
Molecular Formular: C19H26ClNS
Molecular Mass: 335.93444
Monoisotopic Mass: 335.14744852
SMILES and InChIs

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

Cite this record

CBID:133407 http://www.chembase.cn/molecule-133407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
112726-66-6
MDL Number
MFCD00153777
PubChem SID
162227684
24278283
PubChem CID
11957484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B138 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0065646  LogD (pH = 7.4) 2.4892576 
Log P 5.4965124  Molar Refractivity 90.7707 cm3
Polarizability 36.896618 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: >180 mg/mL expand Show data source
Apperance
white solid expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... SLC6A3(6531) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B138 external link
Biochem/physiol Actions
Potent and selective blocker of dopamine transport with little affinity for phencyclidine sites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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