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CAS 107658-27-5 3-Pyridyl Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 107658-27-5

3-Pyridyl Trifluoromethanesulfonate

Product Availability

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260319 1g / 5g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 1g Out of stock Inquiry
Batchno.20250104 250mg Out of stock Inquiry
Batchno.20250221 5g Out of stock Inquiry
  • Product code: SSC-009143
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 107658-27-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

107658-27-5 / pyridin-3-yl trifluoromethanesulfonate

3-Pyridyl Trifluoromethanesulfonate | DTXSID50452636 | RefChem:282417

Standard CAS: 107658-27-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107658-27-5
Multi CAS
No
Molecular Formula
C6H4F3NO3S
Molecular Weight
227.160000
Exact Mass
226.986399
SMILES
C1=CC(=CN=C1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h1-4H
InChIKey
ZRNDSLLIAOLRJS-UHFFFAOYSA-N
Synonyms
3-Pyridyl Trifluoromethanesulfonate DTXSID50452636 RefChem:282417 DTXCID40403455 691-520-2

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
39.84
TPSA
56.26

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.6
Consensus LogP
1.36
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.18

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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