CAS RN: 1538764-41-8
4-((5-chloro-3-fluoropyridin-2-yl)oxy)benzonitrile
- Product code: SSC-063258
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 |
1538764-41-8 / 4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]benzonitrile
Basic Information
CAS
1538764-41-8
Multi CAS
No
Molecular Formula
C12H6ClFN2O
Molecular Weight
248.640000
Exact Mass
248.015269
SMILES
C1=CC(=CC=C1C#N)OC2=C(C=C(C=N2)Cl)F
InChI
InChI=1S/C12H6ClFN2O/c13-9-5-11(14)12(16-7-9)17-10-3-1-8(6-15)2-4-10/h1-5,7H
InChIKey
KORKSJIDLJHCSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.44
TPSA
45.91
LogP / Solubility
WLOGP
3.54
MLOGP
3.12
XLogP3
3.2
Consensus LogP
3.29
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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