CAS RN: 123415-45-2
2,5-didodecoxyterephthalaldehyde
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250809 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250426 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
| Batchno.20260105 | 250mg | In stock | Shanghai, Shenzhen, Chengdu | Inquiry |
| Batchno.20260623 | 5g | Out of stock | Inquiry |
- Product code: LIND887102
123415-45-2 / 2,5-didodecoxyterephthalaldehyde
Basic Information
CAS
123415-45-2
Multi CAS
No
Molecular Formula
C32H54O4
Molecular Weight
502.800000
Exact Mass
502.402210
SMILES
CCCCCCCCCCCCOC1=CC(=C(C=C1C=O)OCCCCCCCCCCCC)C=O
InChI
InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-35-31-25-30(28-34)32(26-29(31)27-33)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKey
SOQFDIIEMNDHHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
26
H-bond acceptors
4
Molar refractivity
151.89
TPSA
52.6
LogP / Solubility
WLOGP
9.91
MLOGP
8.76
XLogP3
12
Consensus LogP
10.22
Log S (ESOL)
-7.61
Class (ESOL)
Insoluble
Log S (Ali)
-10.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.27
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)
1.25
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
4
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