![CAS 146137-88-4 4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/146137-88-4.gif)
CAS RN: 146137-88-4
4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-057215
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 | Shenzhen | Inquiry |
146137-88-4 / methyl 4-methoxy-1-benzothiophene-2-carboxylate
Basic Information
CAS
146137-88-4
Multi CAS
No
Molecular Formula
C11H10O3S
Molecular Weight
222.260000
Exact Mass
222.035065
SMILES
COC1=C2C=C(SC2=CC=C1)C(=O)OC
InChI
InChI=1S/C11H10O3S/c1-13-8-4-3-5-9-7(8)6-10(15-9)11(12)14-2/h3-6H,1-2H3
InChIKey
BGXBEXAXVSOWJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.72
TPSA
35.53
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
3.1
Consensus LogP
2.73
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.16
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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