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CAS 5236-72-6 ETHYL 2-CYANO-2-(3-NITROPYRIDIN-2-YL)ACETATE molecular structure lightbox
CAS RN: 5236-72-6

ETHYL 2-CYANO-2-(3-NITROPYRIDIN-2-YL)ACETATE

  • Product code: SSC-159466
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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 5236-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

5236-72-6 / ethyl 2-cyano-2-(3-nitro-2-pyridinyl)acetate

Standard CAS: 5236-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5236-72-6
Multi CAS
No
Molecular Formula
C10H9N3O4
Molecular Weight
235.200000
Exact Mass
235.059306
InChI
InChI=1S/C10H9N3O4/c1-2-17-10(14)7(6-11)9-8(13(15)16)4-3-5-12-9/h3-5,7H,2H2,1H3
InChIKey
MKAXEULUCDDLLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
55.88
TPSA
106.12

LogP / Solubility

WLOGP
1.16
MLOGP
1.03
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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
2

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