CAS RN: 1353856-72-0
4-BroMo-5-Methylpicolinonitrile
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.20250324 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1353856-72-0
- Purity/Analytical Methods: >99.0%
1353856-72-0 / 4-bromo-5-methylpyridine-2-carbonitrile
Basic Information
CAS
1353856-72-0
Multi CAS
No
Molecular Formula
C7H5BrN2
Molecular Weight
197.030000
Exact Mass
195.963610
SMILES
CC1=C(C=C(N=C1)C#N)Br
InChI
InChI=1S/C7H5BrN2/c1-5-4-10-6(3-9)2-7(5)8/h2,4H,1H3
InChIKey
DDQBOHVZSQPJII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
41.39
TPSA
36.68
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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