CAS RN: 51952-49-9
Isononyl Acrylate (mixture of branched chain isomers) (stabilized with MEHQ)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTI1071
51952-49-9 / 7-methyloctyl prop-2-enoate
Basic Information
CAS
51952-49-9
Multi CAS
Yes
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c1-4-12(13)14-10-8-6-5-7-9-11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKey
CUXGDKOCSSIRKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
59.08
TPSA
26.3
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
4.8
Consensus LogP
3.68
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly 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)
-1.57
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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