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CAS 31557-75-2 1-(5-NITROPYRIDIN-2-YL)ETHANONE molecular structure lightbox
CAS RN: 31557-75-2

1-(5-NITROPYRIDIN-2-YL)ETHANONE

  • Product code: SSC-136954
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 31557-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

31557-75-2 / 1-(5-nitro-2-pyridinyl)ethanone

Standard CAS: 31557-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31557-75-2
Multi CAS
No
Molecular Formula
C7H6N2O3
Molecular Weight
166.130000
Exact Mass
166.037842
InChI
InChI=1S/C7H6N2O3/c1-5(10)7-3-2-6(4-8-7)9(11)12/h2-4H,1H3
InChIKey
QTGKFJUCQAYIRK-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
0.7
Consensus LogP
0.98
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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