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CAS 22952-20-1 1,2-BENZISOTHIAZOL-3(2H)-ONE, 5-NITRO, 1,1-DIOXIDE molecular structure lightbox
CAS RN: 22952-20-1

1,2-BENZISOTHIAZOL-3(2H)-ONE, 5-NITRO, 1,1-DIOXIDE

  • Product code: SSC-111598
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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: ＞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 22952-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

22952-20-1 / 5-nitro-1,1-dioxo-1,2-benzothiazol-3-one

Standard CAS: 22952-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22952-20-1
Multi CAS
No
Molecular Formula
C7H4N2O5S
Molecular Weight
228.180000
Exact Mass
227.984092
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NS2(=O)=O
InChI
InChI=1S/C7H4N2O5S/c10-7-5-3-4(9(11)12)1-2-6(5)15(13,14)8-7/h1-3H,(H,8,10)
InChIKey
KABUZPWVPGUDIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.75
TPSA
106.38

LogP / Solubility

WLOGP
0.03
MLOGP
0.03
XLogP3
0.7
Consensus LogP
0.25
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09

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

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