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CAS 105596-61-0 Ethyl 2-methoxyisonicotinate molecular structure lightbox
CAS RN: 105596-61-0

Ethyl 2-methoxyisonicotinate

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4 package records3 with current stock1 grade group
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Batchno.20250516 1g In stock Inquiry
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  • Product code: starshine_CAS105596-61-0
  • Purity/Analytical Methods: >99.0%
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105596-61-0 / ethyl 2-methoxypyridine-4-carboxylate

ETHYL 2-METHOXYISONICOTINATE | ethyl 2-methoxypyridine-4-carboxylate | MFCD11504865

Standard CAS: 105596-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105596-61-0
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
CCOC(=O)C1=CC(=NC=C1)OC
InChI
InChI=1S/C9H11NO3/c1-3-13-9(11)7-4-5-10-8(6-7)12-2/h4-6H,3H2,1-2H3
InChIKey
VGDZPGBZLGNFBF-UHFFFAOYSA-N
Synonyms
ETHYL 2-METHOXYISONICOTINATE ethyl 2-methoxypyridine-4-carboxylate MFCD11504865 ETHYL 2-METHOXY-4-PYRIDINECARBOXYLATE Ethyl2-methoxyisonicotinate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
46.75
TPSA
48.42

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.6
Consensus LogP
1.33
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
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)
-2.93

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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