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CAS 590355-40-1 Benzo[b]thiophene-2-carboxylic acid, 5-ethyl-4,5,6,7-tetrahydro- (9CI) molecular structure lightbox
CAS RN: 590355-40-1

Benzo[b]thiophene-2-carboxylic acid, 5-ethyl-4,5,6,7-tetrahydro- (9CI)

  • Product code: SSC-167402
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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: 5g
  • 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 590355-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

590355-40-1 / 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Standard CAS: 590355-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
590355-40-1
Multi CAS
No
Molecular Formula
C11H14O2S
Molecular Weight
210.290000
Exact Mass
210.071451
InChI
InChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKey
NBTMCDUVHSBKQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.08
TPSA
37.3

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
3.5
Consensus LogP
3.02
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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