CAS RN: 38690-76-5
4-Cyanophenyl 4-Heptylbenzoate
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.20260509 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTH0810
- Purity/Analytical Methods: >98.0%(GC)
38690-76-5 / (4-cyanophenyl) 4-heptylbenzoate
Basic Information
CAS
38690-76-5
Multi CAS
Yes
Molecular Formula
C21H23NO2
Molecular Weight
321.400000
Exact Mass
321.172879
InChI
InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3
InChIKey
ZWAUTNYPKHVAEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
95.02
TPSA
50.09
LogP / Solubility
WLOGP
5.29
MLOGP
4.67
XLogP3
6.6
Consensus LogP
5.52
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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