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CAS 21883-27-2 methyl 2-(pyridin-2-yl)propanoate molecular structure lightbox
CAS RN: 21883-27-2

methyl 2-(pyridin-2-yl)propanoate

  • Product code: SSC-105395
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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 21883-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

21883-27-2 / methyl 2-pyridin-2-ylpropanoate

Standard CAS: 21883-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21883-27-2
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CC(C1=CC=CC=N1)C(=O)OC
InChI
InChI=1S/C9H11NO2/c1-7(9(11)12-2)8-5-3-4-6-10-8/h3-7H,1-2H3
InChIKey
OTCWAURCMRSFCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.67
TPSA
39.19

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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