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CAS 1337034-11-3 3-(benzo[b]thiophen-2-ylmethyl)piperidine molecular structure lightbox
CAS RN: 1337034-11-3

3-(benzo[b]thiophen-2-ylmethyl)piperidine

  • Product code: SSC-040625
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1337034-11-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1337034-11-3 / 3-(1-benzothiophen-2-ylmethyl)piperidine

Standard CAS: 1337034-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337034-11-3
Multi CAS
No
Molecular Formula
C14H17NS
Molecular Weight
231.360000
Exact Mass
231.108171
SMILES
C1CC(CNC1)CC2=CC3=CC=CC=C3S2
InChI
InChI=1S/C14H17NS/c1-2-6-14-12(5-1)9-13(16-14)8-11-4-3-7-15-10-11/h1-2,5-6,9,11,15H,3-4,7-8,10H2
InChIKey
UWPDSEAYXXQMDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.12
TPSA
12.03

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
3.6
Consensus LogP
3.36
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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