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CAS 28620-12-4 6-Nitro-2-benzothiazolinone molecular structure lightbox
CAS RN: 28620-12-4

6-Nitro-2-benzothiazolinone

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 1g In stock Inquiry
Batchno.20251115 25g In stock Inquiry
Batchno.20250220 5g In stock Inquiry
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Batchno.20250404 1g In stock Shanghai, Chongqing Inquiry
Batchno.20251115 250mg In stock Shandong Inquiry
Batchno.20251226 25g In stock Shanghai Inquiry
Batchno.20260504 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS28620-12-4
  • Purity/Analytical Methods: >99.0%
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28620-12-4 / 5-nitro-3H-1,3-benzothiazol-2-one

Standard CAS: 28620-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28620-12-4
Multi CAS
No
Molecular Formula
C7H4N2O3S
Molecular Weight
196.190000
Exact Mass
195.994263
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)S2
InChI
InChI=1S/C7H4N2O3S/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10)
InChIKey
GLRHCXKQSXFQHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.1
TPSA
76

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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