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CAS 49744-93-6 Ethyl 3-(4-Cyanophenyl)-3-oxopropionate molecular structure lightbox
CAS RN: 49744-93-6

Ethyl 3-(4-Cyanophenyl)-3-oxopropionate

Product Availability

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260529 1g Out of stock Inquiry
Batchno.20250530 200mg Out of stock Inquiry
Batchno.20260326 250mg In stock Inquiry
Batchno.20260214 50mg In stock Inquiry
Batchno.20250507 5g Out of stock Inquiry
  • Product code: SSC-156028
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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 49744-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

49744-93-6 / ethyl 3-(4-cyanophenyl)-3-oxopropanoate

Standard CAS: 49744-93-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49744-93-6
Multi CAS
Yes
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)7-11(14)10-5-3-9(8-13)4-6-10/h3-6H,2,7H2,1H3
InChIKey
ITKQVWKZLCNILF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
56.74
TPSA
67.16

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.6
Consensus LogP
1.59
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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