CAS RN: 18299-85-9
Docosyl Acrylate (stabilized with MEHQ)
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTD5075
- Purity/Analytical Methods: >95.0%(GC)
18299-85-9 / docosyl prop-2-enoate
Basic Information
CAS
18299-85-9
Multi CAS
No
Molecular Formula
C25H48O2
Molecular Weight
380.600000
Exact Mass
380.365431
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
InChI
InChI=1S/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25(26)4-2/h4H,2-3,5-24H2,1H3
InChIKey
KHAYCTOSKLIHEP-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.88
Rotatable bonds
22
H-bond acceptors
2
Molar refractivity
119.17
TPSA
26.3
LogP / Solubility
WLOGP
8.54
MLOGP
7.53
XLogP3
11.6
Consensus LogP
9.22
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (99%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (99%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (98.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (98.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
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