![CAS 101219-39-0 5-Methyl-benzo[b]thiophene-2-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/101219-39-0.gif)
CAS RN: 101219-39-0
5-Methyl-benzo[b]thiophene-2-carboxylic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-002063
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 100g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 5 In Stock | Beijing | Inquiry |
| 100g | >97% | 2 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 1 In Stock | Beijing | Inquiry |
| 1g | >97% | 1 In Stock | Shanghai | Inquiry |
101219-39-0 / ethyl 5-methyl-1-benzothiophene-2-carboxylate
5-methyl-benzo[b]thiophene-2-carboxylic acid ethyl ester | Ethyl 5-methylbenzo[b]thiophene-2-carboxylate | MFCD13180925
Basic Information
CAS
101219-39-0
Multi CAS
No
Molecular Formula
C12H12O2S
Molecular Weight
220.290000
Exact Mass
220.055801
SMILES
CCOC(=O)C1=CC2=C(S1)C=CC(=C2)C
InChI
InChI=1S/C12H12O2S/c1-3-14-12(13)11-7-9-6-8(2)4-5-10(9)15-11/h4-7H,3H2,1-2H3
InChIKey
AUWZTDQPZCZCCJ-UHFFFAOYSA-N
Synonyms
5-methyl-benzo[b]thiophene-2-carboxylic acid ethyl ester
Ethyl 5-methylbenzo[b]thiophene-2-carboxylate
MFCD13180925
ethyl 5-methylbenzothiophene-2-carboxylate
ethyl 5-methyl-1-benzothiophene-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.52
TPSA
26.3
LogP / Solubility
WLOGP
3.39
MLOGP
2.98
XLogP3
3.9
Consensus LogP
3.42
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-1.66
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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