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CAS 854044-52-3 ethyl 4-cyano-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazole-2-carboxylate molecular structure lightbox
CAS RN: 854044-52-3

ethyl 4-cyano-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazole-2-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-193767
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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 854044-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

854044-52-3 / ethyl 4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate

Standard CAS: 854044-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854044-52-3
Multi CAS
No
Molecular Formula
C13H21N3O3Si
Molecular Weight
295.410000
Exact Mass
295.135218
InChI
InChI=1S/C13H21N3O3Si/c1-5-19-13(17)12-15-11(8-14)9-16(12)10-18-6-7-20(2,3)4/h9H,5-7,10H2,1-4H3
InChIKey
RQMDFPGLTPLVTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
77
TPSA
77.14

LogP / Solubility

WLOGP
2.24
MLOGP
1.99
XLogP3
2.24
Consensus LogP
2.16
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly 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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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