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CAS 18343-02-7 ethyl 3-(2-ethoxy-2-oxoethoxy)isonicotinate molecular structure lightbox
CAS RN: 18343-02-7

ethyl 3-(2-ethoxy-2-oxoethoxy)isonicotinate

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Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18343-02-7
  • Purity/Analytical Methods: >99.0%
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18343-02-7 / ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-4-carboxylate

Standard CAS: 18343-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18343-02-7
Multi CAS
No
Molecular Formula
C12H15NO5
Molecular Weight
253.250000
Exact Mass
253.095023
SMILES
CCOC(=O)COC1=C(C=CN=C1)C(=O)OCC
InChI
InChI=1S/C12H15NO5/c1-3-16-11(14)8-18-10-7-13-6-5-9(10)12(15)17-4-2/h5-7H,3-4,8H2,1-2H3
InChIKey
MXXGKYQXHNGUIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
62.32
TPSA
74.72

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1.3
Consensus LogP
1.19
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-3.41

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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