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CAS 25729-12-8 4,4′-Di-n-octyloxyazoxybenzene molecular structure lightbox
CAS RN: 25729-12-8

4,4′-Di-n-octyloxyazoxybenzene

  • Product code: SSC-122195
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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 25729-12-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

25729-12-8 / (4-octoxyphenyl)-(4-octoxyphenyl)imino-oxidoazanium

Standard CAS: 25729-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25729-12-8
Multi CAS
No
Molecular Formula
C28H42N2O3
Molecular Weight
454.600000
Exact Mass
454.319543
SMILES
CCCCCCCCOC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OCCCCCCCC)[O-]
InChI
InChI=1S/C28H42N2O3/c1-3-5-7-9-11-13-23-32-27-19-15-25(16-20-27)29-30(31)26-17-21-28(22-18-26)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKey
LMDKWWQEAJSHLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
136
TPSA
56.89

LogP / Solubility

WLOGP
9.09
MLOGP
8.03
XLogP3
9.9
Consensus LogP
9.01
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-9.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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