CAS RN: 221302-75-6
4-(2′,6′-Dimethylphenoxy)phthalonitrile
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-106488
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: 1g
- Available purity: ≥99%
- 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 |
|---|---|---|---|---|
| 1g | ≥99% | 0 Out of Stock | Hong Kong | Inquiry |
221302-75-6 / 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
Basic Information
CAS
221302-75-6
Multi CAS
No
Molecular Formula
C16H12N2O
Molecular Weight
248.280000
Exact Mass
248.094963
SMILES
CC1=C(C(=CC=C1)C)OC2=CC(=C(C=C2)C#N)C#N
InChI
InChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3
InChIKey
LJUVUOSWARAIBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.86
TPSA
56.81
LogP / Solubility
WLOGP
3.84
MLOGP
3.38
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
