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CAS 26791-93-5 Methyl 4,5-dimethoxy-2-nitrobenzoate molecular structure lightbox
CAS RN: 26791-93-5

Methyl 4,5-dimethoxy-2-nitrobenzoate

  • Product code: SSC-124971
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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: 100g
  • 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 26791-93-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

26791-93-5 / methyl 4,5-dimethoxy-2-nitrobenzoate

Standard CAS: 26791-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26791-93-5
Multi CAS
No
Molecular Formula
C10H11NO6
Molecular Weight
241.200000
Exact Mass
241.058637
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC
InChI
InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3
InChIKey
SYYKLKHBZGFKOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
57.54
TPSA
87.9

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-3.2

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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