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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
6508-04-9 / 4-(4-cyanophenoxy)benzonitrile
Basic Information
CAS
6508-04-9
Multi CAS
Yes
Molecular Formula
C14H8N2O
Molecular Weight
220.230000
Exact Mass
220.063663
InChI
InChI=1S/C14H8N2O/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8H
InChIKey
RSAUOQFEFINEDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.39
TPSA
56.81
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
2.2
Consensus LogP
2.75
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
