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CAS 1468-80-0 2-(benzo[b]thiophen-7-yl)acetic acid molecular structure lightbox
CAS RN: 1468-80-0

2-(benzo[b]thiophen-7-yl)acetic acid

  • Product code: SSC-057731
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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 1468-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1468-80-0 / 2-(1-benzothiophen-7-yl)acetic acid

Standard CAS: 1468-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1468-80-0
Multi CAS
No
Molecular Formula
C10H8O2S
Molecular Weight
192.240000
Exact Mass
192.024501
SMILES
C1=CC2=C(C(=C1)CC(=O)O)SC=C2
InChI
InChI=1S/C10H8O2S/c11-9(12)6-8-3-1-2-7-4-5-13-10(7)8/h1-5H,6H2,(H,11,12)
InChIKey
LXMVPQVMUHEPOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.16
TPSA
37.3

LogP / Solubility

WLOGP
2.53
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

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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