CAS RN: 2580186-64-5
3-Pyridinecarbonitrile, 5-(dimethylphosphinyl)-
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.20250526 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2580186-64-5
- Purity/Analytical Methods: >99.0%
2580186-64-5 / 5-dimethylphosphorylpyridine-3-carbonitrile
Basic Information
CAS
2580186-64-5
Multi CAS
No
Molecular Formula
C8H9N2OP
Molecular Weight
180.140000
Exact Mass
180.045250
SMILES
CP(=O)(C)C1=CN=CC(=C1)C#N
InChI
InChI=1S/C8H9N2OP/c1-12(2,11)8-3-7(4-9)5-10-6-8/h3,5-6H,1-2H3
InChIKey
GHWNSKPGTZVYFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.04
TPSA
53.75
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
-0.4
Consensus LogP
0.62
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.97
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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