![CAS 89972-78-1 4′-[4-(BROMOMETHYL)PHENYL]-2,2′:6′,2”-TERPYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/89972-78-1.gif)
CAS RN: 89972-78-1
4′-[4-(BROMOMETHYL)PHENYL]-2,2′:6′,2”-TERPYRIDINE
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.20250203 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS89972-78-1
- Purity/Analytical Methods: >99.0%
89972-78-1 / 4-[4-(bromomethyl)phenyl]-2,6-dipyridin-2-ylpyridine
Basic Information
CAS
89972-78-1
Multi CAS
No
Molecular Formula
BC22H16Rn3
Molecular Weight
402.300000
Exact Mass
401.052760
InChI
InChI=1S/C22H16BrN3/c23-15-16-7-9-17(10-8-16)18-13-21(19-5-1-3-11-24-19)26-22(14-18)20-6-2-4-12-25-20/h1-14H,15H2
InChIKey
PDMCFFPNVJVAOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
24
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
108.77
TPSA
38.67
LogP / Solubility
WLOGP
5.77
MLOGP
5.1
XLogP3
4.3
Consensus LogP
5.06
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08
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
3
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