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CAS 53229-47-3 3,4-Thiophenedicarboxylic acid, diethyl ester molecular structure lightbox
CAS RN: 53229-47-3

3,4-Thiophenedicarboxylic acid, diethyl ester

  • Product code: SSC-160430
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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 53229-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

53229-47-3 / diethyl thiophene-3,4-dicarboxylate

Standard CAS: 53229-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53229-47-3
Multi CAS
No
Molecular Formula
C10H12O4S
Molecular Weight
228.270000
Exact Mass
228.045630
InChI
InChI=1S/C10H12O4S/c1-3-13-9(11)7-5-15-6-8(7)10(12)14-4-2/h5-6H,3-4H2,1-2H3
InChIKey
PJZOOQHKDLZCMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
56.23
TPSA
52.6

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2
Consensus LogP
1.98
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
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)
-2.62

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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