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CAS 1356087-54-1 1-(4-chloropyridin-2-yl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate molecular structure lightbox
CAS RN: 1356087-54-1

1-(4-chloropyridin-2-yl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate

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2 package records0 with current stock1 grade group
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Batchno.20250522 100mg Out of stock Inquiry
Batchno.20260408 250mg Out of stock Inquiry
  • Product code: starshine_CAS1356087-54-1
  • Purity/Analytical Methods: >99.0%
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1356087-54-1 / [1-(4-chloro-2-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate

Standard CAS: 1356087-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356087-54-1
Multi CAS
No
Molecular Formula
C8H4ClF6NO3S
Molecular Weight
343.630000
Exact Mass
342.950461
SMILES
C1=CN=C(C=C1Cl)C(C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H4ClF6NO3S/c9-4-1-2-16-5(3-4)6(7(10,11)12)19-20(17,18)8(13,14)15/h1-3,6H
InChIKey
UIGLSIWKRYUOJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
54.1
TPSA
56.26

LogP / Solubility

WLOGP
3.2
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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