![CAS 56844-11-2 4-chloro-2-ethylthieno[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/56844-11-2.gif)
CAS RN: 56844-11-2
4-chloro-2-ethylthieno[2,3-d]pyrimidine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS56844-11-2
- Purity/Analytical Methods: >99.0%
56844-11-2 / 4-chloro-2-ethylthieno[2,3-d]pyrimidine
Basic Information
CAS
56844-11-2
Multi CAS
No
Molecular Formula
C8H7CLN2S
Molecular Weight
198.670000
Exact Mass
198.001847
InChI
InChI=1S/C8H7ClN2S/c1-2-6-10-7(9)5-3-4-12-8(5)11-6/h3-4H,2H2,1H3
InChIKey
PKCDEKLEICRQKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.8
TPSA
25.78
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.3
Consensus LogP
2.92
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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