CAS RN: 81930-17-8
4-Cyanophenyl 4-(trans-4-propylcyclohexyl)benzoate
- Product code: SSC-190201
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
81930-17-8 / (4-cyanophenyl) 4-(4-propylcyclohexyl)benzoate
Basic Information
CAS
81930-17-8
Multi CAS
Yes
Molecular Formula
C23H25NO2
Molecular Weight
347.400000
Exact Mass
347.188529
InChI
InChI=1S/C23H25NO2/c1-2-3-17-4-8-19(9-5-17)20-10-12-21(13-11-20)23(25)26-22-14-6-18(16-24)7-15-22/h6-7,10-15,17,19H,2-5,8-9H2,1H3
InChIKey
OOACYHPBBJELLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
102.16
TPSA
50.09
LogP / Solubility
WLOGP
5.85
MLOGP
5.17
XLogP3
6.9
Consensus LogP
5.97
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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