CAS RN: 86776-51-4
4-Cyano-3-fluorophenyl 4-Propylbenzoate
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250527 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-196055
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 | Beijing | Inquiry |
86776-51-4 / (4-cyano-3-fluorophenyl) 4-propylbenzoate
Basic Information
CAS
86776-51-4
Multi CAS
No
Molecular Formula
C17FH14NO2
Molecular Weight
283.300000
Exact Mass
283.100857
InChI
InChI=1S/C17H14FNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h4-10H,2-3H2,1H3
InChIKey
RDPCRVRASQOZBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
76.51
TPSA
50.09
LogP / Solubility
WLOGP
3.87
MLOGP
3.41
XLogP3
4.5
Consensus LogP
3.93
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
