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CAS 2286-56-8 ETHYL 3-(1,3-BENZODIOXOL-5-YL)-2-CYANOACRYLATE molecular structure lightbox
CAS RN: 2286-56-8

ETHYL 3-(1,3-BENZODIOXOL-5-YL)-2-CYANOACRYLATE

  • Product code: SSC-111228
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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
  • Available purity: >97%
  • Inventory rows with stock: 1
  • 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 2286-56-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Beijing Inquiry
0.1g >97% 0 Out of Stock Shanghai Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry

2286-56-8 / ethyl 3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

Standard CAS: 2286-56-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2286-56-8
Multi CAS
No
Molecular Formula
C13H11NO4
Molecular Weight
245.230000
Exact Mass
245.068808
SMILES
CCOC(=O)C(=CC1=CC2=C(C=C1)OCO2)C#N
InChI
InChI=1S/C13H11NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-6H,2,8H2,1H3/b10-5+
InChIKey
RYGTWDAUOUMNRA-BJMVGYQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
62.79
TPSA
68.55

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
2.4
Consensus LogP
1.98
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.88

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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