CAS RN: 2287-83-4
Bis(2-ethylhexyl) Itaconate (stabilized with HQ)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250203 | 25ml | In stock | Inquiry |
- Product code: ICTI0205
- Purity/Analytical Methods: >94.0%(GC)
2287-83-4 / bis(2-ethylhexyl) 2-methylidenebutanedioate
Basic Information
CAS
2287-83-4
Multi CAS
No
Molecular Formula
C21H38O4
Molecular Weight
354.500000
Exact Mass
354.277010
SMILES
CCCCC(CC)COC(=O)CC(=C)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h18-19H,5-16H2,1-4H3
InChIKey
CGNRQCGWXXLTIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
102.29
TPSA
52.6
LogP / Solubility
WLOGP
5.45
MLOGP
4.82
XLogP3
6.8
Consensus LogP
5.69
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
