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CAS 57773-41-8 ethyl 5-acetyl-2-amino-4-methyl-thiophene-3-carboxylate molecular structure lightbox
CAS RN: 57773-41-8

ethyl 5-acetyl-2-amino-4-methyl-thiophene-3-carboxylate

  • Product code: SSC-165950
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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 57773-41-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

57773-41-8 / ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

Standard CAS: 57773-41-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57773-41-8
Multi CAS
No
Molecular Formula
C10H13NO3S
Molecular Weight
227.280000
Exact Mass
227.061614
InChI
InChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3
InChIKey
BYBXJRFAEPGDLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.43
TPSA
69.39

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.4
Consensus LogP
2.07
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.67

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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