CAS RN: 1207537-67-4
Ethyl 4-chloro-1-benzothiophene-2-carboxylate
- Product code: SSC-021980
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 | Hong Kong | Inquiry |
1207537-67-4 / ethyl 4-chloro-1-benzothiophene-2-carboxylate
Ethyl 4-Chloro-1-benzothiophene-2-carboxylate | Ethyl 4-Chlorobenzo[b]thiophene-2-carboxylate | MFCD11100113
Basic Information
CAS
1207537-67-4
Multi CAS
No
Molecular Formula
C11H9ClO2S
Molecular Weight
240.710000
Exact Mass
240.001178
SMILES
CCOC(=O)C1=CC2=C(S1)C=CC=C2Cl
InChI
InChI=1S/C11H9ClO2S/c1-2-14-11(13)10-6-7-8(12)4-3-5-9(7)15-10/h3-6H,2H2,1H3
InChIKey
FKFLOHDQWJVBQW-UHFFFAOYSA-N
Synonyms
Ethyl 4-Chloro-1-benzothiophene-2-carboxylate
Ethyl 4-Chlorobenzo[b]thiophene-2-carboxylate
MFCD11100113
SCHEMBL9612633
CHEMBL1093036
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.79
TPSA
26.3
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
4.1
Consensus LogP
3.71
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54
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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