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CAS 79128-68-0 3-(2,2,2-trifluoro-acetylaMino)-thiophene-2-carboxylicacidMethylester molecular structure lightbox
CAS RN: 79128-68-0

3-(2,2,2-trifluoro-acetylaMino)-thiophene-2-carboxylicacidMethylester

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250406 1g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250601 1g In stock Shanghai Inquiry
Batchno.20250419 250mg In stock Shanghai Inquiry
Batchno.20250710 5g In stock Shanghai Inquiry
  • Product code: SSC-188350
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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 79128-68-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

79128-68-0 / methyl 3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

Standard CAS: 79128-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79128-68-0
Multi CAS
No
Molecular Formula
C8F3H6NO3S
Molecular Weight
253.200000
Exact Mass
253.002049
InChI
InChI=1S/C8H6F3NO3S/c1-15-6(13)5-4(2-3-16-5)12-7(14)8(9,10)11/h2-3H,1H3,(H,12,14)
InChIKey
CJNCTQZMIQZVQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.34
TPSA
55.4

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.6
Consensus LogP
2.15
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

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

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