CAS RN: 188937-11-3
Ethyl 3-(5-chlorothiophen-2-yl)-3-oxopropanoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS188937-11-3
- Purity/Analytical Methods: >99.0%
188937-11-3 / ethyl 3-(5-chlorothiophen-2-yl)-3-oxopropanoate
Basic Information
CAS
188937-11-3
Multi CAS
No
Molecular Formula
C9H9ClO3S
Molecular Weight
232.680000
Exact Mass
231.996093
SMILES
CCOC(=O)CC(=O)C1=CC=C(S1)Cl
InChI
InChI=1S/C9H9ClO3S/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-4H,2,5H2,1H3
InChIKey
WEZMBZKPZTUAFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
54.91
TPSA
43.37
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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