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CAS 25945-96-4 2-(BENZYLOXY)-4-NITROANILINE molecular structure lightbox
CAS RN: 25945-96-4

2-(BENZYLOXY)-4-NITROANILINE

  • Product code: SSC-122660
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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 25945-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

25945-96-4 / 4-nitro-2-phenylmethoxyaniline

Standard CAS: 25945-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25945-96-4
Multi CAS
No
Molecular Formula
C13H12N2O3
Molecular Weight
244.250000
Exact Mass
244.084792
SMILES
C1=CC=C(C=C1)COC2=C(C=CC(=C2)[N+](=O)[O-])N
InChI
InChI=1S/C13H12N2O3/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2
InChIKey
OTBQGZCBYVALOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.28
TPSA
78.39

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

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

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