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CAS 846038-18-4 1-(Benzo[b]thiophen-4-yl)piperazine molecular structure lightbox
CAS RN: 846038-18-4

1-(Benzo[b]thiophen-4-yl)piperazine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS846038-18-4
  • Purity/Analytical Methods: >99.0%
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846038-18-4 / 1-(1-benzothiophen-4-yl)piperazine

Standard CAS: 846038-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
846038-18-4
Multi CAS
No
Molecular Formula
C12H14N2S
Molecular Weight
218.320000
Exact Mass
218.087770
InChI
InChI=1S/C12H14N2S/c1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1/h1-4,9,13H,5-8H2
InChIKey
VMIRJNDPLCQEHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.91
TPSA
15.27

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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