Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25ml
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2432-87-3 / dioctyl decanedioate
Basic Information
CAS
2432-87-3
Multi CAS
No
Molecular Formula
C26H50O4
Molecular Weight
426.700000
Exact Mass
426.370910
SMILES
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3
InChIKey
MIMDHDXOBDPUQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.92
Rotatable bonds
23
H-bond acceptors
4
Molar refractivity
125.61
TPSA
52.6
LogP / Solubility
WLOGP
7.91
MLOGP
6.99
XLogP3
9.6
Consensus LogP
8.17
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.76
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)
0.3
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
