CAS RN: 1922897-63-9
Ethyl 6-Methyl-1-benzothiophene-2-carboxylate
- Product code: SSC-089978
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1922897-63-9 / ethyl 6-methyl-1-benzothiophene-2-carboxylate
Basic Information
CAS
1922897-63-9
Multi CAS
No
Molecular Formula
C12H12O2S
Molecular Weight
220.290000
Exact Mass
220.055801
SMILES
CCOC(=O)C1=CC2=C(S1)C=C(C=C2)C
InChI
InChI=1S/C12H12O2S/c1-3-14-12(13)11-7-9-5-4-8(2)6-10(9)15-11/h4-7H,3H2,1-2H3
InChIKey
TUWHNNNICNHLOV-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
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