CAS RN: 121643-47-8
2-Chloro-6-methoxypyridine-3-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS121643-47-8
- Purity/Analytical Methods: >99.0%
121643-47-8 / 2-chloro-6-methoxypyridine-3-carbonitrile
Basic Information
CAS
121643-47-8
Multi CAS
No
Molecular Formula
C7H5ClN2O
Molecular Weight
168.580000
Exact Mass
168.009041
SMILES
COC1=NC(=C(C=C1)C#N)Cl
InChI
InChI=1S/C7H5ClN2O/c1-11-6-3-2-5(4-9)7(8)10-6/h2-3H,1H3
InChIKey
CGBVKUXNDZFPJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.51
TPSA
45.91
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
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
1.5
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