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CAS 2137933-75-4 diethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)propanedioate molecular structure lightbox
CAS RN: 2137933-75-4

diethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)propanedioate

  • Product code: SSC-102301
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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 2137933-75-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2137933-75-4 / diethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)propanedioate

Standard CAS: 2137933-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2137933-75-4
Multi CAS
No
Molecular Formula
C13H17NO5
Molecular Weight
267.280000
Exact Mass
267.110673
SMILES
CCOC(=O)C(C)(C1=CNC(=O)C=C1)C(=O)OCC
InChI
InChI=1S/C13H17NO5/c1-4-18-11(16)13(3,12(17)19-5-2)9-6-7-10(15)14-8-9/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKey
MODDYKSCQDMAJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.68
TPSA
85.46

LogP / Solubility

WLOGP
0.76
MLOGP
0.68
XLogP3
0.8
Consensus LogP
0.75
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

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

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