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CAS 2286-33-1 Ethyl (2E)-2-cyano-3-(4-nitrophenyl)-2-propenoate molecular structure lightbox
CAS RN: 2286-33-1

Ethyl (2E)-2-cyano-3-(4-nitrophenyl)-2-propenoate

  • Product code: SSC-111226
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2286-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 3 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
5g >97% 2 In Stock Shanghai Inquiry

2286-33-1 / ethyl 2-cyano-3-(4-nitrophenyl)prop-2-enoate

Standard CAS: 2286-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2286-33-1
Multi CAS
No
Molecular Formula
C12H10N2O4
Molecular Weight
246.220000
Exact Mass
246.064057
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-7H,2H2,1H3
InChIKey
YVACJZRCOWZWPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
63.32
TPSA
93.23

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.76

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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