CAS RN: 1642786-45-5
4-Pyridinebutanenitrile, 2-bromo-
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.20251024 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1642786-45-5
- Purity/Analytical Methods: >99.0%
1642786-45-5 / 4-(2-bromo-4-pyridinyl)butanenitrile
Basic Information
CAS
1642786-45-5
Multi CAS
No
Molecular Formula
C9H9BrN2
Molecular Weight
225.080000
Exact Mass
223.994910
SMILES
C1=CN=C(C=C1CCCC#N)Br
InChI
InChI=1S/C9H9BrN2/c10-9-7-8(4-6-12-9)3-1-2-5-11/h4,6-7H,1-3H2
InChIKey
PEBXRKYTDIBBMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
50.49
TPSA
36.68
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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