![CAS 146137-93-1 5-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/146137-93-1.gif)
CAS RN: 146137-93-1
5-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-057218
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
146137-93-1 / methyl 5-cyano-1-benzothiophene-2-carboxylate
Basic Information
CAS
146137-93-1
Multi CAS
No
Molecular Formula
C11H7NO2S
Molecular Weight
217.250000
Exact Mass
217.019750
SMILES
COC(=O)C1=CC2=C(S1)C=CC(=C2)C#N
InChI
InChI=1S/C11H7NO2S/c1-14-11(13)10-5-8-4-7(6-12)2-3-9(8)15-10/h2-5H,1H3
InChIKey
YFASDULUSJYUSP-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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