![CAS 117585-58-7 2-[5-(Bromomethyl)pyridin-2-yl]-5-methylpyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/117585-58-7.gif)
CAS RN: 117585-58-7
2-[5-(Bromomethyl)pyridin-2-yl]-5-methylpyridine
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260210 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS117585-58-7
- Purity/Analytical Methods: >99.0%
117585-58-7 / 2-[5-(bromomethyl)-2-pyridinyl]-5-methylpyridine
2,2'-Bipyridine, 5-(bromomethyl)-5'-methyl- | DTXSID90472474 | RefChem:242188
Basic Information
CAS
117585-58-7
Multi CAS
No
Molecular Formula
C12H11BrN2
Molecular Weight
263.130000
Exact Mass
262.010560
SMILES
CC1=CN=C(C=C1)C2=NC=C(C=C2)CBr
InChI
InChI=1S/C12H11BrN2/c1-9-2-4-11(14-7-9)12-5-3-10(6-13)8-15-12/h2-5,7-8H,6H2,1H3
InChIKey
NZTFUSADNGXITD-UHFFFAOYSA-N
Synonyms
2,2'-Bipyridine, 5-(bromomethyl)-5'-methyl-
DTXSID90472474
RefChem:242188
DTXCID30423288
2-[5-(bromomethyl)pyridin-2-yl]-5-methylpyridine
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
64.84
TPSA
25.78
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
2.4
Consensus LogP
2.9
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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