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CAS 146137-95-3 6-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 146137-95-3

6-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-057219
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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 146137-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

146137-95-3 / methyl 6-cyano-1-benzothiophene-2-carboxylate

Standard CAS: 146137-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146137-95-3
Multi CAS
No
Molecular Formula
C11H7NO2S
Molecular Weight
217.250000
Exact Mass
217.019750
SMILES
COC(=O)C1=CC2=C(S1)C=C(C=C2)C#N
InChI
InChI=1S/C11H7NO2S/c1-14-11(13)10-5-8-3-2-7(6-12)4-9(8)15-10/h2-5H,1H3
InChIKey
BXZLWSCTNQNCPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
57.88
TPSA
50.09

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
2.8
Consensus LogP
2.54
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.23

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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