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CAS 827614-61-9 1-(9-Thioxanthenyl)piperazine molecular structure lightbox
CAS RN: 827614-61-9

1-(9-Thioxanthenyl)piperazine

  • Product code: SSC-190817
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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: 1g
  • 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 827614-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

827614-61-9 / 1-(9H-thioxanthen-9-yl)piperazine

Standard CAS: 827614-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
827614-61-9
Multi CAS
No
Molecular Formula
C17H18N2S
Molecular Weight
282.400000
Exact Mass
282.119070
InChI
InChI=1S/C17H18N2S/c1-3-7-15-13(5-1)17(19-11-9-18-10-12-19)14-6-2-4-8-16(14)20-15/h1-8,17-18H,9-12H2
InChIKey
CUXSJLSLVOMBMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.29
TPSA
15.27

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
2.3
Consensus LogP
2.74
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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