CAS RN: 1211530-54-9
5-(Bromomethyl)nicotinonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250721 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1211530-54-9
- Purity/Analytical Methods: >99.0%
1211530-54-9 / 5-(bromomethyl)pyridine-3-carbonitrile
5-(Bromomethyl)nicotinonitrile | 5-(bromomethyl)pyridine-3-carbonitrile | MFCD18262164
Basic Information
CAS
1211530-54-9
Multi CAS
No
Molecular Formula
C7H5BrN2
Molecular Weight
197.030000
Exact Mass
195.963610
SMILES
C1=C(C=NC=C1C#N)CBr
InChI
InChI=1S/C7H5BrN2/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H,2H2
InChIKey
IUHPOQYVQPBUBT-UHFFFAOYSA-N
Synonyms
5-(Bromomethyl)nicotinonitrile
5-(bromomethyl)pyridine-3-carbonitrile
MFCD18262164
SCHEMBL1161457
SCHEMBL29625378
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.58
TPSA
36.68
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1.1
Consensus LogP
1.53
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.61
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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