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CAS 209324-66-3 N-(5-Nitro-1,3-dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide molecular structure lightbox
CAS RN: 209324-66-3

N-(5-Nitro-1,3-dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide

  • Product code: SSC-099139
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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
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 209324-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

209324-66-3 / N-(5-nitro-1,3-dioxo-2-benzofuran-4-yl)acetamide

Standard CAS: 209324-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209324-66-3
Multi CAS
No
Molecular Formula
C10H6N2O6
Molecular Weight
250.160000
Exact Mass
250.022586
SMILES
CC(=O)NC1=C(C=CC2=C1C(=O)OC2=O)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O6/c1-4(13)11-8-6(12(16)17)3-2-5-7(8)10(15)18-9(5)14/h2-3H,1H3,(H,11,13)
InChIKey
LJBUHBUTQGVGLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
57.15
TPSA
115.61

LogP / Solubility

WLOGP
0.86
MLOGP
0.77
XLogP3
0.8
Consensus LogP
0.81
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-3.63

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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