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CAS 66490-31-1 4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 66490-31-1

4-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid

  • Product code: SSC-176176
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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 66490-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

66490-31-1 / 4-chloro-3-methyl-1-benzothiophene-2-carboxylic acid

Standard CAS: 66490-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66490-31-1
Multi CAS
No
Molecular Formula
C10H7CLO2S
Molecular Weight
226.680000
Exact Mass
225.985528
InChI
InChI=1S/C10H7ClO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
GSUMXDXBXSOHIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.53
TPSA
37.3

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.8
Consensus LogP
3.5
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-1.57

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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