![CAS 129077-54-9 [2,2′:6′,2”]TERPYRIDINE-6,6”-DICARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129077-54-9.gif)
CAS RN: 129077-54-9
[2,2′:6′,2”]TERPYRIDINE-6,6”-DICARBONITRILE
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.20260317 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129077-54-9
- Purity/Analytical Methods: >99.0%
129077-54-9 / 6-[6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile
Basic Information
CAS
129077-54-9
Multi CAS
No
Molecular Formula
C17H9N5
Molecular Weight
283.290000
Exact Mass
283.085795
SMILES
C1=CC(=NC(=C1)C2=NC(=CC=C2)C3=CC=CC(=N3)C#N)C#N
InChI
InChI=1S/C17H9N5/c18-10-12-4-1-6-14(20-12)16-8-3-9-17(22-16)15-7-2-5-13(11-19)21-15/h1-9H
InChIKey
IMESMYLNGGVYJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
80.13
TPSA
86.25
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
2.2
Consensus LogP
2.59
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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