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CAS 379247-26-4 ETHYL 5′-AMINO-5-METHYL-2,3′-BITHIOPHENE-4′-CARBOXYLATE molecular structure lightbox
CAS RN: 379247-26-4

ETHYL 5′-AMINO-5-METHYL-2,3′-BITHIOPHENE-4′-CARBOXYLATE

  • Product code: SSC-145372
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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 379247-26-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

379247-26-4 / ethyl 2-amino-4-(5-methylthiophen-2-yl)thiophene-3-carboxylate

Standard CAS: 379247-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
379247-26-4
Multi CAS
No
Molecular Formula
C12H13NO2S2
Molecular Weight
267.400000
Exact Mass
267.038771
InChI
InChI=1S/C12H13NO2S2/c1-3-15-12(14)10-8(6-16-11(10)13)9-5-4-7(2)17-9/h4-6H,3,13H2,1-2H3
InChIKey
OCXFDSDTIGSDOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.74
TPSA
52.32

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.8
Consensus LogP
3.49
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

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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