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CAS 18677-42-4 2,6-Dimethoxy-3,5-dinitropyridine molecular structure lightbox
CAS RN: 18677-42-4

2,6-Dimethoxy-3,5-dinitropyridine

  • Product code: SSC-086806
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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 18677-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

18677-42-4 / 2,6-dimethoxy-3,5-dinitropyridine

Standard CAS: 18677-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18677-42-4
Multi CAS
No
Molecular Formula
C7H7N3O6
Molecular Weight
229.150000
Exact Mass
229.033485
SMILES
COC1=C(C=C(C(=N1)OC)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O6/c1-15-6-4(9(11)12)3-5(10(13)14)7(8-6)16-2/h3H,1-2H3
InChIKey
SDSANVDGVIOROB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
50.65
TPSA
117.63

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
1.1
Consensus LogP
0.94
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.47

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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