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CAS 2286-29-5 α-Cyano-4-methoxybenzeneacrylic acid ethyl ester molecular structure lightbox
CAS RN: 2286-29-5

α-Cyano-4-methoxybenzeneacrylic acid ethyl ester

  • Product code: SSC-111225
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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, 5g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 2286-29-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry

2286-29-5 / ethyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

Standard CAS: 2286-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2286-29-5
Multi CAS
No
Molecular Formula
C13H13NO3
Molecular Weight
231.250000
Exact Mass
231.089543
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)OC)C#N
InChI
InChI=1S/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-4-6-12(16-2)7-5-10/h4-8H,3H2,1-2H3
InChIKey
KJKGDEVERRGVFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
63.22
TPSA
59.32

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.59

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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