![CAS 835632-31-0 ethyl 4-chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-7-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/835632-31-0.gif)
CAS RN: 835632-31-0
ethyl 4-chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-7-carboxylate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251019 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS835632-31-0
- Purity/Analytical Methods: >99.0%
835632-31-0 / ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
Basic Information
CAS
835632-31-0
Multi CAS
No
Molecular Formula
C13H13CLN2O2S
Molecular Weight
296.770000
Exact Mass
296.038627
InChI
InChI=1S/C13H13ClN2O2S/c1-2-18-13(17)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h6-7H,2-5H2,1H3
InChIKey
YFZWICASFZMXGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
74.57
TPSA
52.08
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
3.4
Consensus LogP
3.02
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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