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CAS 13599-78-5 1,2,3-Benzothiadiazole, 5-nitro- molecular structure lightbox
CAS RN: 13599-78-5

1,2,3-Benzothiadiazole, 5-nitro-

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250516 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250415 1g Out of stock Inquiry
Batchno.20260223 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251101 50mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS13599-78-5
  • Purity/Analytical Methods: >99.0%
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13599-78-5 / 5-nitro-1,2,3-benzothiadiazole

Standard CAS: 13599-78-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13599-78-5
Multi CAS
No
Molecular Formula
C6H3N3O2S
Molecular Weight
181.170000
Exact Mass
180.994598
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N=NS2
InChI
InChI=1S/C6H3N3O2S/c10-9(11)4-1-2-6-5(3-4)7-8-12-6/h1-3H
InChIKey
ZILDNWITORTJMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
44.07
TPSA
68.92

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.7
Consensus LogP
1.57
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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