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CAS 13771-68-1 Ethyl 5-bromo-1-benzothiophene-2-carboxylate molecular structure lightbox
CAS RN: 13771-68-1

Ethyl 5-bromo-1-benzothiophene-2-carboxylate

  • Product code: SSC-047383
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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: 5g
  • 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 13771-68-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

13771-68-1 / ethyl 5-bromo-1-benzothiophene-2-carboxylate

Standard CAS: 13771-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13771-68-1
Multi CAS
No
Molecular Formula
C11H9BrO2S
Molecular Weight
285.160000
Exact Mass
283.950660
SMILES
CCOC(=O)C1=CC2=C(S1)C=CC(=C2)Br
InChI
InChI=1S/C11H9BrO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
InChIKey
QYNBPINLQQVHBJ-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
3
Molar refractivity
65.48
TPSA
26.3

LogP / Solubility

WLOGP
3.84
MLOGP
3.39
XLogP3
4.2
Consensus LogP
3.81
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-1.73

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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