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CAS 57681-59-1 1-(4,5-Dichlorothiophen-2-yl)ethanone molecular structure lightbox
CAS RN: 57681-59-1

1-(4,5-Dichlorothiophen-2-yl)ethanone

  • Product code: SSC-165859
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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: 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 57681-59-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

57681-59-1 / 1-(4,5-dichlorothiophen-2-yl)ethanone

Standard CAS: 57681-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57681-59-1
Multi CAS
No
Molecular Formula
C6H4CL2OS
Molecular Weight
195.070000
Exact Mass
193.935991
InChI
InChI=1S/C6H4Cl2OS/c1-3(9)5-2-4(7)6(8)10-5/h2H,1H3
InChIKey
HNSUJYLVQPGASF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.34
TPSA
17.07

LogP / Solubility

WLOGP
3.26
MLOGP
2.87
XLogP3
3.2
Consensus LogP
3.11
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

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

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