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CAS 5342-97-2 tert-Butyl 3,5-dinitrobenzoate molecular structure lightbox
CAS RN: 5342-97-2

tert-Butyl 3,5-dinitrobenzoate

  • Product code: SSC-160757
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5342-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

5342-97-2 / tert-butyl 3,5-dinitrobenzoate

Standard CAS: 5342-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5342-97-2
Multi CAS
Yes
Molecular Formula
C11H12N2O6
Molecular Weight
268.220000
Exact Mass
268.069536
InChI
InChI=1S/C11H12N2O6/c1-11(2,3)19-10(14)7-4-8(12(15)16)6-9(5-7)13(17)18/h4-6H,1-3H3
InChIKey
JETCTPYQTQUQPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
64.92
TPSA
112.58

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.8
Consensus LogP
2.48
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.61

Drug-likeness / Medicinal Chemistry

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

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