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CAS 22424-58-4 5-BENZYLOXY-2-NITROTOLUENE molecular structure lightbox
CAS RN: 22424-58-4

5-BENZYLOXY-2-NITROTOLUENE

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250911 1g In stock Inquiry
Batchno.20260621 250mg In stock Inquiry
Batchno.20250915 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251005 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-109329
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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: 25g
  • Available purity: ≥97%
  • 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 22424-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry

22424-58-4 / 2-methyl-4-nitro-1-phenylmethoxybenzene

Standard CAS: 22424-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22424-58-4
Multi CAS
No
Molecular Formula
C14H13NO3
Molecular Weight
243.260000
Exact Mass
243.089543
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C14H13NO3/c1-11-9-13(15(16)17)7-8-14(11)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
ZPCZNIYGVQMCOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.61
TPSA
52.37

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-1.73

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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