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CAS 5855-71-0 2,2′-dinitrobenzidine molecular structure lightbox
CAS RN: 5855-71-0

2,2′-dinitrobenzidine

  • Product code: SSC-166808
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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: 5g
  • 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 5855-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

5855-71-0 / 4-(4-amino-2-nitrophenyl)-3-nitroaniline

Standard CAS: 5855-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5855-71-0
Multi CAS
No
Molecular Formula
C12H10N4O4
Molecular Weight
274.230000
Exact Mass
274.070205
InChI
InChI=1S/C12H10N4O4/c13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20/h1-6H,13-14H2
InChIKey
FEJXQZAKAOGYBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
74.01
TPSA
138.32

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.06
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

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

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