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CAS 87883-17-8 Ethanone, 1-(5-nitro-3-pyridinyl)- molecular structure lightbox
CAS RN: 87883-17-8

Ethanone, 1-(5-nitro-3-pyridinyl)-

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Batchno.20250208 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS87883-17-8
  • Purity/Analytical Methods: >99.0%
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87883-17-8 / 1-(5-nitro-3-pyridinyl)ethanone

Standard CAS: 87883-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87883-17-8
Multi CAS
No
Molecular Formula
C7H6N2O3
Molecular Weight
166.130000
Exact Mass
166.037842
InChI
InChI=1S/C7H6N2O3/c1-5(10)6-2-7(9(11)12)4-8-3-6/h2-4H,1H3
InChIKey
AMRROBUZGNVCBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.9
TPSA
73.1

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
0.4
Consensus LogP
0.88
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

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

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