CAS RN: 2061996-71-0
(S)-1-(5-(Trifluoromethyl)pyridin-2-yl)ethanamine dihydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260422 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2061996-71-0
- Purity/Analytical Methods: >99.0%
2061996-71-0 / (1S)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine;dihydrochloride
Basic Information
CAS
2061996-71-0
Multi CAS
No
Molecular Formula
C8H11Cl2F3N2
Molecular Weight
263.080000
Exact Mass
262.025138
SMILES
C[C@@H](C1=NC=C(C=C1)C(F)(F)F)N.Cl.Cl
InChI
InChI=1S/C8H9F3N2.2ClH/c1-5(12)7-3-2-6(4-13-7)8(9,10)11;;/h2-5H,12H2,1H3;2*1H/t5-;;/m0../s1
InChIKey
MLLTXCGPJHCQRC-XRIGFGBMSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.34
TPSA
38.91
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
2.96
Consensus LogP
2.85
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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