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CAS 197244-91-0 1,1-DIOXOBENZO[B]THIOPHEN-2-YLMETHYL N-SUCCIMIDYL CARBONATE molecular structure lightbox
CAS RN: 197244-91-0

1,1-DIOXOBENZO[B]THIOPHEN-2-YLMETHYL N-SUCCIMIDYL CARBONATE

  • Product code: SSC-093019
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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: 1g
  • Available purity: ≥95%
  • 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 197244-91-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

197244-91-0 / (1,1-dioxo-1-benzothiophen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate

Standard CAS: 197244-91-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197244-91-0
Multi CAS
No
Molecular Formula
C14H11NO7S
Molecular Weight
337.310000
Exact Mass
337.025623
SMILES
C1CC(=O)N(C1=O)OC(=O)OCC2=CC3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C14H11NO7S/c16-12-5-6-13(17)15(12)22-14(18)21-8-10-7-9-3-1-2-4-11(9)23(10,19)20/h1-4,7H,5-6,8H2
InChIKey
XBVMGLSMCWWRLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
75.12
TPSA
107.05

LogP / Solubility

WLOGP
1.03
MLOGP
0.92
XLogP3
0.5
Consensus LogP
0.82
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

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

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