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CAS 773136-03-1 Ethyl 2,6-Dinitrobenzoate molecular structure lightbox
CAS RN: 773136-03-1

Ethyl 2,6-Dinitrobenzoate

  • Product code: SSC-186834
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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: 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 773136-03-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

773136-03-1 / ethyl 2,6-dinitrobenzoate

Standard CAS: 773136-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
773136-03-1
Multi CAS
No
Molecular Formula
C9H8N2O6
Molecular Weight
240.170000
Exact Mass
240.038236
InChI
InChI=1S/C9H8N2O6/c1-2-17-9(12)8-6(10(13)14)4-3-5-7(8)11(15)16/h3-5H,2H2,1H3
InChIKey
YAHSCVKMQNZMGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
55.71
TPSA
112.58

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.8
Consensus LogP
1.65
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.99

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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