CAS RN: 314267-78-2
3-(6-CHLOROPYRIDIN-3-YL)-3-OXOPROPANENITRILE
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.20260624 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS314267-78-2
- Purity/Analytical Methods: >99.0%
314267-78-2 / 3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
Basic Information
CAS
314267-78-2
Multi CAS
No
Molecular Formula
C8H5CLN2O
Molecular Weight
180.590000
Exact Mass
180.009041
InChI
InChI=1S/C8H5ClN2O/c9-8-2-1-6(5-11-8)7(12)3-4-10/h1-2,5H,3H2
InChIKey
MYDXNTWVXGABPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.81
TPSA
53.75
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
1.4
Consensus LogP
1.61
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.52
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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