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CAS 21080-92-2 3-Thiophenemalonic Acid molecular structure lightbox
CAS RN: 21080-92-2

3-Thiophenemalonic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251013 1g / 5g / 25g / 100g / 500g / 1kg Confirm by inquiry Shanghai, Shandong, Chongqing 8-10 business days Inquiry
  • Product code: SSC-100491
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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, 25g, 100g
  • 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 21080-92-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Beijing Inquiry

21080-92-2 / 2-thiophen-3-ylpropanedioic acid

Standard CAS: 21080-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21080-92-2
Multi CAS
No
Molecular Formula
C7H6O4S
Molecular Weight
186.190000
Exact Mass
185.998680
SMILES
C1=CSC=C1C(C(=O)O)C(=O)O
InChI
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKey
GCOOGCQWQFRJEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.33
TPSA
74.6

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
0.9
Consensus LogP
0.93
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.15

Drug-likeness / Medicinal Chemistry

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

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