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CAS 21816-42-2 2,5-Dimethyl-4-nitropyridine 1-oxide molecular structure lightbox
CAS RN: 21816-42-2

2,5-Dimethyl-4-nitropyridine 1-oxide

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-105203
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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: ≥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 21816-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21816-42-2 / 2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium

Standard CAS: 21816-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21816-42-2
Multi CAS
No
Molecular Formula
C7H8N2O3
Molecular Weight
168.150000
Exact Mass
168.053492
SMILES
CC1=CC(=C(C=[N+]1[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O3/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4H,1-2H3
InChIKey
GVGSFHVUBRWBJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
41.53
TPSA
70.08

LogP / Solubility

WLOGP
0.85
MLOGP
0.74
XLogP3
0.5
Consensus LogP
0.7
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.15

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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