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CAS 53408-96-1 4′-Nitrobenzo-18-crown 6-Ether molecular structure lightbox
CAS RN: 53408-96-1

4′-Nitrobenzo-18-crown 6-Ether

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251026 200mg / 1g / 5g Confirm by inquiry Shandong 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250105 1g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250406 250mg In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250311 5g In stock Shanghai Inquiry
  • Product code: SSC-160746
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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: ≥98%
  • 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 53408-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

53408-96-1 / 20-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

Standard CAS: 53408-96-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53408-96-1
Multi CAS
Yes
Molecular Formula
C16H23NO8
Molecular Weight
357.360000
Exact Mass
357.142367
InChI
InChI=1S/C16H23NO8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2
InChIKey
LQXOKBZWNFJJGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
8
Molar refractivity
87.36
TPSA
98.52

LogP / Solubility

WLOGP
1.43
MLOGP
1.28
XLogP3
0.1
Consensus LogP
0.94
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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