CAS RN: 156498-54-3
5-Thiazolecarboxylicacid,2-ethoxy-4-methyl-,ethylester(9CI)
- Product code: SSC-065496
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: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
156498-54-3 / ethyl 2-ethoxy-4-methyl-1,3-thiazole-5-carboxylate
Basic Information
CAS
156498-54-3
Multi CAS
No
Molecular Formula
C9H13NO3S
Molecular Weight
215.270000
Exact Mass
215.061614
SMILES
CCOC1=NC(=C(S1)C(=O)OCC)C
InChI
InChI=1S/C9H13NO3S/c1-4-12-8(11)7-6(3)10-9(14-7)13-5-2/h4-5H2,1-3H3
InChIKey
DLLGPMLSJYMNKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
53.98
TPSA
48.42
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.6
Consensus LogP
2.14
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.59
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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