CAS RN: 86273-46-3

2-Propenoic acid, 2-[2-(ethenyloxy)ethoxy]ethyl ester

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  • Product code: starshine_CAS86273-46-3
  • Purity/Analytical Methods: >99.0%
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86273-46-3 / 2-(2-ethenoxyethoxy)ethyl prop-2-enoate

Standard CAS: 86273-46-3 Multi CAS: No

Basic Information

CAS
86273-46-3
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
InChI
InChI=1S/C9H14O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3-4H,1-2,5-8H2
InChIKey
URQQDYIVGXOEDA-UHFFFAOYSA-N

Physical Properties

Physical Description
Water or Solvent Wet Solid; Liquid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
48.12
TPSA
44.76

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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