CAS RN: 28675-80-1
ISO-OCTYL METHACRYLATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS28675-80-1
- Purity/Analytical Methods: >99.0%
28675-80-1 / 6-methylheptyl 2-methylprop-2-enoate
Basic Information
CAS
28675-80-1
Multi CAS
No
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-14-12(13)11(3)4/h10H,3,5-9H2,1-2,4H3
InChIKey
NQSLZEHVGKWKAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
7
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)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.55
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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