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CAS 22633-33-6 Methyl 3,5-dinitrosalicylate molecular structure lightbox
CAS RN: 22633-33-6

Methyl 3,5-dinitrosalicylate

  • Product code: SSC-110560
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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: 0.1g, 0.25g, 1g, 5g
  • 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 22633-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22633-33-6 / methyl 2-hydroxy-3,5-dinitrobenzoate

Standard CAS: 22633-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22633-33-6
Multi CAS
No
Molecular Formula
C8H6N2O7
Molecular Weight
242.140000
Exact Mass
242.017501
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3
InChIKey
UMELTKSLWXJXNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
52.76
TPSA
132.81

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
1.6
Consensus LogP
1.16
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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