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CAS 128651-50-3 2-(2,3-NAPHTHALIMINO)ETHYL TRIFLUOROMETHANESULFONATE molecular structure lightbox
CAS RN: 128651-50-3

2-(2,3-NAPHTHALIMINO)ETHYL TRIFLUOROMETHANESULFONATE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260304 100mg Out of stock Inquiry
Batchno.20250627 250mg In stock Inquiry
Batchno.20251220 25mg In stock Inquiry
  • Product code: starshine_CAS128651-50-3
  • Purity/Analytical Methods: >99.0%
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128651-50-3 / 2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl trifluoromethanesulfonate

Standard CAS: 128651-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128651-50-3
Multi CAS
No
Molecular Formula
C15H10F3NO5S
Molecular Weight
373.300000
Exact Mass
373.023178
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=O)N(C3=O)CCOS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C15H10F3NO5S/c16-15(17,18)25(22,23)24-6-5-19-13(20)11-7-9-3-1-2-4-10(9)8-12(11)14(19)21/h1-4,7-8H,5-6H2
InChIKey
VKCKBLUPFMXLRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
80.24
TPSA
80.75

LogP / Solubility

WLOGP
2.3
MLOGP
2.05
XLogP3
2.8
Consensus LogP
2.38
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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