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CAS 54950-20-8 Methyl nicotinoylacetate molecular structure lightbox
CAS RN: 54950-20-8

Methyl nicotinoylacetate

  • Product code: SSC-162778
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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: 5g
  • Available purity: ＞97%
  • 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 54950-20-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

54950-20-8 / methyl 3-oxo-3-pyridin-3-ylpropanoate

Standard CAS: 54950-20-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54950-20-8
Multi CAS
Yes
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
InChI
InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
InChIKey
JUQKVXRLRKKRPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
45.2
TPSA
56.26

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
0.5
Consensus LogP
0.69
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-3.23

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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