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CAS 108530-08-1 8-QUINOLINYL TRIFLATE molecular structure lightbox
CAS RN: 108530-08-1

8-QUINOLINYL TRIFLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260329 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108530-08-1
  • Purity/Analytical Methods: >99.0%
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108530-08-1 / quinolin-8-yl trifluoromethanesulfonate

8-Quinolinyl trifluoromethanesulfonate | RefChem:548429 | 622-900-8

Standard CAS: 108530-08-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108530-08-1
Multi CAS
No
Molecular Formula
C10H6F3NO3S
Molecular Weight
277.220000
Exact Mass
277.002049
SMILES
C1=CC2=C(C(=C1)OS(=O)(=O)C(F)(F)F)N=CC=C2
InChI
InChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-8-5-1-3-7-4-2-6-14-9(7)8/h1-6H
InChIKey
YUWOECMFUBVGSE-UHFFFAOYSA-N
Synonyms
8-Quinolinyl trifluoromethanesulfonate RefChem:548429 622-900-8 quinolin-8-yl trifluoromethanesulfonate 8-Quinolinyl triflate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.35
TPSA
56.26

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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