![CAS 88510-89-8 trans,trans-4,4′-Dipentyl-[1,1′-bicyclohexyl]-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/88510-89-8.gif)
CAS RN: 88510-89-8
trans,trans-4,4′-Dipentyl-[1,1′-bicyclohexyl]-4-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250601 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS88510-89-8
- Purity/Analytical Methods: >99.0%
88510-89-8 / 1-pentyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
Basic Information
CAS
88510-89-8
Multi CAS
No
Molecular Formula
C23H41N
Molecular Weight
331.600000
Exact Mass
331.323900
InChI
InChI=1S/C23H41N/c1-3-5-7-9-20-10-12-21(13-11-20)22-14-17-23(19-24,18-15-22)16-8-6-4-2/h20-22H,3-18H2,1-2H3
InChIKey
HFBISKRSUBYSCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
103.74
TPSA
23.79
LogP / Solubility
WLOGP
7.65
MLOGP
6.75
XLogP3
9.3
Consensus LogP
7.9
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS88511-32-4
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