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CAS 40497-11-8 Ethyl 2,3-Dicyanopropionate molecular structure lightbox
CAS RN: 40497-11-8

Ethyl 2,3-Dicyanopropionate

  • Product code: SSC-148683
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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: 100g
  • 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 40497-11-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

40497-11-8 / ethyl 2,3-dicyanopropanoate

Standard CAS: 40497-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40497-11-8
Multi CAS
No
Molecular Formula
C7H8N2O2
Molecular Weight
152.150000
Exact Mass
152.058578
InChI
InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3
InChIKey
NPZOLWMDTPEVEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
35.97
TPSA
73.88

LogP / Solubility

WLOGP
0.6
MLOGP
0.52
XLogP3
0.1
Consensus LogP
0.41
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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