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CAS 121-81-3 3,5-Dinitrobenzamide molecular structure lightbox
CAS RN: 121-81-3

3,5-Dinitrobenzamide

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 100mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20260606 100g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250211 25g In stock Shanghai Inquiry
Batchno.20250818 500g In stock Tianjin Inquiry
  • Product code: starshine_CAS121-81-3
  • Purity/Analytical Methods: >99.0%
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121-81-3 / 3,5-dinitrobenzamide

3,5-Dinitrobenzamide | nitromide | Tristat

Standard CAS: 121-81-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
121-81-3
Multi CAS
No
Molecular Formula
C7H5N3O5
Molecular Weight
211.130000
Exact Mass
211.022920
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)
InChIKey
UUKWKUSGGZNXGA-UHFFFAOYSA-N
Synonyms
3,5-Dinitrobenzamide nitromide Tristat Benzamide, 3,5-dinitro- 9DUJ3CMK8S

Physical Properties

Physical Description
Solid; [Merck Index] Cream powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
48.27
TPSA
129.37

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
0.8
Consensus LogP
0.64
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.58

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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