CAS RN: 2136615-87-5
2,5-bis((2-hexyldecyl)oxy)terephthalaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250306 | 100mg / 500mg / 1g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: LINB887567
2136615-87-5 / 2,5-bis(2-hexyldecoxy)terephthalaldehyde
Basic Information
CAS
2136615-87-5
Multi CAS
No
Molecular Formula
C40H70O4
Molecular Weight
615.000000
Exact Mass
614.527411
SMILES
CCCCCCCCC(CCCCCC)COC1=CC(=C(C=C1C=O)OCC(CCCCCC)CCCCCCCC)C=O
InChI
InChI=1S/C40H70O4/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-43-39-29-38(32-42)40(30-37(39)31-41)44-34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChIKey
GPYQZWKAYHPBRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
32
H-bond acceptors
4
Molar refractivity
188.69
TPSA
52.6
LogP / Solubility
WLOGP
12.74
MLOGP
11.26
XLogP3
15.7
Consensus LogP
13.23
Log S (ESOL)
-9.67
Class (ESOL)
Insoluble
Log S (Ali)
-13.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.07
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)
2.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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