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CAS 5858-19-5 5,7-dichloro-4-methylbenzo[b]thiophene-3(2H)-one molecular structure lightbox
CAS RN: 5858-19-5

5,7-dichloro-4-methylbenzo[b]thiophene-3(2H)-one

  • Product code: SSC-166850
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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 5858-19-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

5858-19-5 / 5,7-dichloro-4-methyl-1-benzothiophen-3-one

Standard CAS: 5858-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5858-19-5
Multi CAS
Yes
Molecular Formula
C9H6CL2OS
Molecular Weight
233.110000
Exact Mass
231.951641
InChI
InChI=1S/C9H6Cl2OS/c1-4-5(10)2-6(11)9-8(4)7(12)3-13-9/h2H,3H2,1H3
InChIKey
PYRFUPKTUOWRGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
56.25
TPSA
17.07

LogP / Solubility

WLOGP
3.59
MLOGP
3.16
XLogP3
3.6
Consensus LogP
3.45
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.59

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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