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CAS 66041-61-0 4,4′-Dihydroxy-3,3′-dinitrobiphenyl molecular structure lightbox
CAS RN: 66041-61-0

4,4′-Dihydroxy-3,3′-dinitrobiphenyl

  • Product code: SSC-175679
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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: ≥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 66041-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

66041-61-0 / 4-(4-hydroxy-3-nitrophenyl)-2-nitrophenol

Standard CAS: 66041-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66041-61-0
Multi CAS
Yes
Molecular Formula
C12H8N2O6
Molecular Weight
276.200000
Exact Mass
276.038236
InChI
InChI=1S/C12H8N2O6/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,15-16H
InChIKey
NTXCSKZBHUKPQU-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
68.52
TPSA
126.74

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
3.7
Consensus LogP
2.85
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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