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CAS 88791-17-7 7-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 88791-17-7

7-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-200465
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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
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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 88791-17-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

88791-17-7 / methyl 7-methoxy-1-benzothiophene-2-carboxylate

Standard CAS: 88791-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88791-17-7
Multi CAS
No
Molecular Formula
C11H10O3S
Molecular Weight
222.260000
Exact Mass
222.035065
InChI
InChI=1S/C11H10O3S/c1-13-8-5-3-4-7-6-9(11(12)14-2)15-10(7)8/h3-6H,1-2H3
InChIKey
IOENHOOGSLPMNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.72
TPSA
35.53

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
3.1
Consensus LogP
2.73
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.16

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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