CAS RN: 1227496-51-6
5-BroMo-2-(chloroMethyl)-3-fluoropyridine
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.20260629 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1227496-51-6
- Purity/Analytical Methods: >99.0%
1227496-51-6 / 5-bromo-2-(chloromethyl)-3-fluoropyridine
Basic Information
CAS
1227496-51-6
Multi CAS
No
Molecular Formula
C6H4BrClFN
Molecular Weight
224.460000
Exact Mass
222.919970
SMILES
C1=C(C=NC(=C1F)CCl)Br
InChI
InChI=1S/C6H4BrClFN/c7-4-1-5(9)6(2-8)10-3-4/h1,3H,2H2
InChIKey
VRCLSNFHTTYJHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.45
TPSA
12.89
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.1
Consensus LogP
2.41
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.16
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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