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CAS 39562-17-9 Methyl 3-nitrobenzylideneacetoacetate molecular structure lightbox
CAS RN: 39562-17-9

Methyl 3-nitrobenzylideneacetoacetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260424 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS39562-17-9
  • Purity/Analytical Methods: >99.0%
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39562-17-9 / methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

Standard CAS: 39562-17-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39562-17-9
Multi CAS
Yes
Molecular Formula
C12H11NO5
Molecular Weight
249.220000
Exact Mass
249.063722
InChI
InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3
InChIKey
LYUBYLJQOZIBQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
63.77
TPSA
86.51

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-3

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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