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CAS 80653-69-6 ethyl 2-(2-(pyridin-3-yl)thiazol-4-yl)acetate molecular structure lightbox
CAS RN: 80653-69-6

ethyl 2-(2-(pyridin-3-yl)thiazol-4-yl)acetate

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Batchno.20250219 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS80653-69-6
  • Purity/Analytical Methods: >99.0%
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80653-69-6 / ethyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

Standard CAS: 80653-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80653-69-6
Multi CAS
No
Molecular Formula
C12H12N2O2S
Molecular Weight
248.300000
Exact Mass
248.061949
InChI
InChI=1S/C12H12N2O2S/c1-2-16-11(15)6-10-8-17-12(14-10)9-4-3-5-13-7-9/h3-5,7-8H,2,6H2,1H3
InChIKey
JGRCACXOIKCVIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
65.68
TPSA
52.08

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
1.7
Consensus LogP
2.02
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

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

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