![CAS 596794-91-1 ETHYL 4-CHLOROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/596794-91-1.gif)
CAS RN: 596794-91-1
ETHYL 4-CHLOROTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250902 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS596794-91-1
- Purity/Analytical Methods: >99.0%
596794-91-1 / ethyl 4-chlorothieno[2,3-d]pyrimidine-6-carboxylate
Basic Information
CAS
596794-91-1
Multi CAS
No
Molecular Formula
C9H7CLN2O2S
Molecular Weight
242.680000
Exact Mass
241.991676
InChI
InChI=1S/C9H7ClN2O2S/c1-2-14-9(13)6-3-5-7(10)11-4-12-8(5)15-6/h3-4H,2H2,1H3
InChIKey
IKUNLTCFOLEPBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
58.38
TPSA
52.08
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
3.1
Consensus LogP
2.61
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.41
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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