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CAS 89640-03-9 Ethyl 5-chloro-4-nitrothiophene-2-carboxylate molecular structure lightbox
CAS RN: 89640-03-9

Ethyl 5-chloro-4-nitrothiophene-2-carboxylate

  • Product code: SSC-201669
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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 89640-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

89640-03-9 / ethyl 5-chloro-4-nitrothiophene-2-carboxylate

Standard CAS: 89640-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89640-03-9
Multi CAS
No
Molecular Formula
C7H6CLNO4S
Molecular Weight
235.650000
Exact Mass
234.970607
InChI
InChI=1S/C7H6ClNO4S/c1-2-13-7(10)5-3-4(9(11)12)6(8)14-5/h3H,2H2,1H3
InChIKey
VJKXMTCBMRGJIE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
51.94
TPSA
69.44

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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