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CAS 179260-78-7 4-Methyl-2-pyridyl Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 179260-78-7

4-Methyl-2-pyridyl Trifluoromethanesulfonate

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251014 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260331 1g In stock Shenzhen Inquiry
Batchno.20250816 250mg In stock Shenzhen, Tianjin Inquiry
Batchno.20250527 5g Out of stock Inquiry
  • Product code: ICTM1974
  • Purity/Analytical Methods: >97.0%(GC)
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179260-78-7 / (4-methyl-2-pyridinyl) trifluoromethanesulfonate

Standard CAS: 179260-78-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179260-78-7
Multi CAS
No
Molecular Formula
C7H6F3NO3S
Molecular Weight
241.190000
Exact Mass
241.002049
SMILES
CC1=CC(=NC=C1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO3S/c1-5-2-3-11-6(4-5)14-15(12,13)7(8,9)10/h2-4H,1H3
InChIKey
AZUJRVRRUXHHDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.58
TPSA
56.26

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
2.3
Consensus LogP
1.78
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-3.04

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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