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CAS 21222-05-9 3,3′-Dinitrobenzophenone molecular structure lightbox
CAS RN: 21222-05-9

3,3′-Dinitrobenzophenone

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250620 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250308 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260110 25g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260215 5g In stock Shanghai, Tianjin, Chengdu Inquiry
  • Product code: SSC-101376
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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: ≥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 21222-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

21222-05-9 / bis(3-nitrophenyl)methanone

Standard CAS: 21222-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21222-05-9
Multi CAS
No
Molecular Formula
C13H8N2O5
Molecular Weight
272.210000
Exact Mass
272.043321
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H
InChIKey
BSDKBWGNIJMCID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.63
TPSA
103.35

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

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
1.5

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