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CAS 116496-76-5 4-ACETAMIDO-3-ETHOXYNITROBENZENE molecular structure lightbox
CAS RN: 116496-76-5

4-ACETAMIDO-3-ETHOXYNITROBENZENE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116496-76-5
  • Purity/Analytical Methods: >99.0%
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116496-76-5 / N-(2-ethoxy-4-nitrophenyl)acetamide

ACE-011 | RefChem:888369 | 4-Acetamido-3-ethoxynitrobenzene

Standard CAS: 116496-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116496-76-5
Multi CAS
No
Molecular Formula
C10H12N2O4
Molecular Weight
224.210000
Exact Mass
224.079707
SMILES
CCOC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C10H12N2O4/c1-3-16-10-6-8(12(14)15)4-5-9(10)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13)
InChIKey
XZWVZJDHIDYKPB-UHFFFAOYSA-N
Synonyms
ACE-011 RefChem:888369 4-Acetamido-3-ethoxynitrobenzene N-(2-ethoxy-4-nitrophenyl)acetamide Acetamide, N-(2-ethoxy-4-nitrophenyl)-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.57
TPSA
81.47

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.5
Consensus LogP
1.72
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.7

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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