[email protected]
CAS 85342-62-7 1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl trifluoromethanesulfonate molecular structure lightbox
CAS RN: 85342-62-7

1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl trifluoromethanesulfonate

Product Availability

Choose a grade to view its available package options.

7 package records7 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260211 10g In stock Shanghai Inquiry
Batchno.20251006 1g In stock Shanghai Inquiry
Batchno.20260628 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20250227 25g In stock Shanghai, Tianjin Inquiry
Batchno.20250517 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250616 1g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260213 1g / 5g / 10g / 50g Confirm by inquiry Shandong Inquiry
  • Product code: SSC-193699
GET A QUOTE
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: 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 85342-62-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Shenzhen Inquiry

85342-62-7 / (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

Standard CAS: 85342-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85342-62-7
Multi CAS
No
Molecular Formula
C13F3H6NO5S
Molecular Weight
345.250000
Exact Mass
344.991878
InChI
InChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKey
LWHOMMCIJIJIGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
70.51
TPSA
80.75

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
3
Consensus LogP
2.4
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-3.25

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
2.5

Customers Also Viewed

Get In Touch

Contact Us