CAS RN: 1204234-81-0
3-(Trifluoromethylthio)pyridin-2-amine
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1204234-81-0
- Purity/Analytical Methods: >99.0%
1204234-81-0 / 3-(trifluoromethylsulfanyl)pyridin-2-amine
3-(Trifluoromethylthio)pyridin-2-amine | 3-((Trifluoromethyl)thio)pyridin-2-amine | MFCD23382157
Basic Information
CAS
1204234-81-0
Multi CAS
No
Molecular Formula
C6H5F3N2S
Molecular Weight
194.180000
Exact Mass
194.012554
SMILES
C1=CC(=C(N=C1)N)SC(F)(F)F
InChI
InChI=1S/C6H5F3N2S/c7-6(8,9)12-4-2-1-3-11-5(4)10/h1-3H,(H2,10,11)
InChIKey
HGWRAVLHAIJDSQ-UHFFFAOYSA-N
Synonyms
3-(Trifluoromethylthio)pyridin-2-amine
3-((Trifluoromethyl)thio)pyridin-2-amine
MFCD23382157
3-(trifluoromethylsulfanyl)pyridin-2-amine
3-[(Trifluoromethyl)sulfanyl]pyridin-2-amine
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.56
TPSA
38.91
LogP / Solubility
WLOGP
2.28
MLOGP
2
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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