CAS RN: 53101-01-2
2-Thiazolecarboxylic acid,4-(4-methylphenyl)-,ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250130 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS53101-01-2
- Purity/Analytical Methods: >99.0%
53101-01-2 / ethyl 4-(4-methylphenyl)-1,3-thiazole-2-carboxylate
Basic Information
CAS
53101-01-2
Multi CAS
No
Molecular Formula
C13H13NO2S
Molecular Weight
247.310000
Exact Mass
247.066700
InChI
InChI=1S/C13H13NO2S/c1-3-16-13(15)12-14-11(8-17-12)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKey
BNQNHGYFHZMXGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
68.24
TPSA
39.19
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.5
Consensus LogP
3.24
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-1.89
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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