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CAS 5556-24-1 3-Hydroxythiophene-2,5-dicarboxylic acid dimethyl ester molecular structure lightbox
CAS RN: 5556-24-1

3-Hydroxythiophene-2,5-dicarboxylic acid dimethyl ester

  • Product code: SSC-163486
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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 5556-24-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

5556-24-1 / dimethyl 3-hydroxythiophene-2,5-dicarboxylate

Standard CAS: 5556-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5556-24-1
Multi CAS
No
Molecular Formula
C8H8O5S
Molecular Weight
216.210000
Exact Mass
216.009245
InChI
InChI=1S/C8H8O5S/c1-12-7(10)5-3-4(9)6(14-5)8(11)13-2/h3,9H,1-2H3
InChIKey
GIBGVHMTXFZCBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
48.66
TPSA
72.83

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
2.2
Consensus LogP
1.38
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-3.31

Drug-likeness / Medicinal Chemistry

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

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