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CAS 53821-72-0 (2-NITRO-PHENYL)-PHENYL-METHANONE molecular structure lightbox
CAS RN: 53821-72-0

(2-NITRO-PHENYL)-PHENYL-METHANONE

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250105 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260126 1g Out of stock Inquiry
Batchno.20260424 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250812 5g In stock Shanghai, Chengdu Inquiry
  • Product code: SSC-161227
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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: 5g
  • 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 53821-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

53821-72-0 / (2-nitrophenyl)-phenylmethanone

Standard CAS: 53821-72-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53821-72-0
Multi CAS
Yes
Molecular Formula
C13H9NO3
Molecular Weight
227.210000
Exact Mass
227.058243
InChI
InChI=1S/C3H3NO4.Na.H2O/c5-1-3(2-6)4(7)8;;/h1-2,5H;;1H2/q;+1;/p-1/b3-1+;;
InChIKey
MCCIGIZBACKHDO-BFAXJPPBSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
62.97
TPSA
60.21

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-2.1

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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