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CAS 2620-44-2 3,4-Methylenedioxynitrobenzene molecular structure lightbox
CAS RN: 2620-44-2

3,4-Methylenedioxynitrobenzene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260218 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: SSC-123366
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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 2620-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

2620-44-2 / 5-nitro-1,3-benzodioxole

Standard CAS: 2620-44-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2620-44-2
Multi CAS
No
Molecular Formula
C7H5NO4
Molecular Weight
167.120000
Exact Mass
167.021858
SMILES
C1OC2=C(O1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey
SNWQAKNKGGOVMO-UHFFFAOYSA-N

Physical Properties

Physical Description
Yellow crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
39.22
TPSA
61.6

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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