[email protected]
CAS 105191-53-5 ETHYL 6-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 105191-53-5

ETHYL 6-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE

  • Product code: SSC-006913
GET A QUOTE
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
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 105191-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

105191-53-5 / ethyl 6-chloro-1-benzothiophene-2-carboxylate

ETHYL 6-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE | Ethyl 6-Chlorobenzo[b]thiophene-2-carboxylate | MFCD25372107

Standard CAS: 105191-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105191-53-5
Multi CAS
No
Molecular Formula
C11H9ClO2S
Molecular Weight
240.710000
Exact Mass
240.001178
SMILES
CCOC(=O)C1=CC2=C(S1)C=C(C=C2)Cl
InChI
InChI=1S/C11H9ClO2S/c1-2-14-11(13)10-5-7-3-4-8(12)6-9(7)15-10/h3-6H,2H2,1H3
InChIKey
JRYMMKXUODUVOT-UHFFFAOYSA-N
Synonyms
ETHYL 6-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE Ethyl 6-Chlorobenzo[b]thiophene-2-carboxylate MFCD25372107 Ethyl 6-Chlorobenzothiophene-2-carboxylate SCHEMBL16595447

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

Customers Also Viewed

Get In Touch

Contact Us