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CAS 26461-80-3 3-(Benzo[b]thiophen-3-yl)propanoicacid molecular structure lightbox
CAS RN: 26461-80-3

3-(Benzo[b]thiophen-3-yl)propanoicacid

  • Product code: SSC-124239
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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 26461-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

26461-80-3 / 3-(1-benzothiophen-3-yl)propanoic acid

Standard CAS: 26461-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26461-80-3
Multi CAS
No
Molecular Formula
C11H10O2S
Molecular Weight
206.260000
Exact Mass
206.040151
SMILES
C1=CC=C2C(=C1)C(=CS2)CCC(=O)O
InChI
InChI=1S/C11H10O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,12,13)
InChIKey
GTCFFWIYYOTHRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.78
TPSA
37.3

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
2.7
Consensus LogP
2.73
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-1.91

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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