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CAS 20845-22-1 Methyl 1-Methyl-6-oxo-1.6-dihydropyridine-2-carboxylate molecular structure lightbox
CAS RN: 20845-22-1

Methyl 1-Methyl-6-oxo-1.6-dihydropyridine-2-carboxylate

  • Product code: SSC-097983
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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 20845-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

20845-22-1 / methyl 1-methyl-6-oxopyridine-2-carboxylate

Standard CAS: 20845-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20845-22-1
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
CN1C(=O)C=CC=C1C(=O)OC
InChI
InChI=1S/C8H9NO3/c1-9-6(8(11)12-2)4-3-5-7(9)10/h3-5H,1-2H3
InChIKey
INFQCCFXGFIXCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
43.02
TPSA
48.3

LogP / Solubility

WLOGP
0.17
MLOGP
0.15
XLogP3
0.5
Consensus LogP
0.27
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
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)
-3.62

Drug-likeness / Medicinal Chemistry

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

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