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CAS 2426-84-8 4-(BENZYLOXY)-5-METHOXY-2-NITROBENZALDEHYDE molecular structure lightbox
CAS RN: 2426-84-8

4-(BENZYLOXY)-5-METHOXY-2-NITROBENZALDEHYDE

  • Product code: SSC-118400
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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 2426-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2426-84-8 / 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde

Standard CAS: 2426-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2426-84-8
Multi CAS
No
Molecular Formula
C15H13NO5
Molecular Weight
287.270000
Exact Mass
287.079373
SMILES
COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
WKDLWHKMVQVRNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
75.81
TPSA
78.67

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
2.6
Consensus LogP
2.75
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-2.35

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
2.5

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