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CAS 105151-39-1 5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester molecular structure lightbox
CAS RN: 105151-39-1

5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester

  • Product code: SSC-006891
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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: 100g
  • 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 105151-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

105151-39-1 / diethyl 5-ethylpyridine-2,3-dicarboxylate

Diethyl 5-ethylpyridine-2,3-dicarboxylate | DTXSID70446158 | RefChem:337926

Standard CAS: 105151-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105151-39-1
Multi CAS
Yes
Molecular Formula
C13H17NO4
Molecular Weight
251.280000
Exact Mass
251.115758
SMILES
CCC1=CC(=C(N=C1)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C13H17NO4/c1-4-9-7-10(12(15)17-5-2)11(14-8-9)13(16)18-6-3/h7-8H,4-6H2,1-3H3
InChIKey
VSPXTWXXNZJEHM-UHFFFAOYSA-N
Synonyms
Diethyl 5-ethylpyridine-2,3-dicarboxylate DTXSID70446158 RefChem:337926 DTXCID40396979 5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
65.53
TPSA
65.49

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.05
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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