![CAS 1260109-75-8 Ethyl 4-Methylbenzo[b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1260109-75-8.gif)
CAS RN: 1260109-75-8
Ethyl 4-Methylbenzo[b]thiophene-2-carboxylate
- Product code: SSC-031530
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 |
1260109-75-8 / ethyl 4-methyl-1-benzothiophene-2-carboxylate
Basic Information
CAS
1260109-75-8
Multi CAS
No
Molecular Formula
C12H12O2S
Molecular Weight
220.290000
Exact Mass
220.055801
SMILES
CCOC(=O)C1=CC2=C(C=CC=C2S1)C
InChI
InChI=1S/C12H12O2S/c1-3-14-12(13)11-7-9-8(2)5-4-6-10(9)15-11/h4-7H,3H2,1-2H3
InChIKey
DMRWQRAYBMLLJE-UHFFFAOYSA-N
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
Customers Also Viewed
-
-
(4AS,7AS)-TERT-BUTYL HEXAHYDROPYRROLO[3,4-B][1,4]OXAZINE-4(4AH)-CARBOXYLATE
- CAS RN: 1260116-95-7
- Product Code: SSC-031532
-
Zirconium aminobenzenedicarboxylate MOF (UiO-66-BDC-NH2, BDC-NH2:Zr=0.9-1.0)
- CAS RN: 1260119-00-3
- Product Code: starshine_CAS1260119-00-3
- Purity/Analytical method: >99.0%
-
-
1-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDRO-6-QUINOLINYLBORONIC ACID
- CAS RN: 1260150-04-6
- Product Code: SSC-031537
-
2-Hydroxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene
- CAS RN: 1260151-69-6
- Product Code: starshine_CAS1260151-69-6
- Purity/Analytical method: >99.0%
![CAS 1260116-95-7 (4AS,7AS)-TERT-BUTYL HEXAHYDROPYRROLO[3,4-B][1,4]OXAZINE-4(4AH)-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1260116-95-7.gif)
