CAS RN: 1643577-15-4
3-Bromo-5-trifluoromethylpyridine-d3
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.20260609 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1643577-15-4
- Purity/Analytical Methods: >99.0%
1643577-15-4 / 3-bromo-2,4,6-trideuterio-5-(trifluoromethyl)pyridine
Basic Information
CAS
1643577-15-4
Multi CAS
No
Molecular Formula
C6H3BrF3N
Molecular Weight
229.010000
Exact Mass
227.958930
SMILES
[2H]C1=C(C(=NC(=C1Br)[2H])[2H])C(F)(F)F
InChI
InChI=1S/C6H3BrF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H/i1D,2D,3D
InChIKey
HEDHNDVPKRVQPN-CBYSEHNBSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
36.94
TPSA
12.89
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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