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CAS 25785-09-5 5-NITRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 25785-09-5

5-NITRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-122306
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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: ＞97%
  • 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 25785-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

25785-09-5 / ethyl 5-nitro-1-benzothiophene-2-carboxylate

Standard CAS: 25785-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25785-09-5
Multi CAS
No
Molecular Formula
C11H9NO4S
Molecular Weight
251.260000
Exact Mass
251.025229
SMILES
CCOC(=O)C1=CC2=C(S1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H9NO4S/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKey
DFGBQJHVCMFVID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
64.44
TPSA
69.44

LogP / Solubility

WLOGP
2.99
MLOGP
2.63
XLogP3
3.3
Consensus LogP
2.97
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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