![CAS 129211-90-1 6-chloro-3-methylisothiazolo[5,4-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129211-90-1.gif)
CAS RN: 129211-90-1
6-chloro-3-methylisothiazolo[5,4-b]pyridine
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS129211-90-1
- Purity/Analytical Methods: >99.0%
129211-90-1 / 6-chloro-3-methyl-[1,2]thiazolo[5,4-b]pyridine
Basic Information
CAS
129211-90-1
Multi CAS
No
Molecular Formula
C7H5ClN2S
Molecular Weight
184.650000
Exact Mass
183.986197
SMILES
CC1=NSC2=C1C=CC(=N2)Cl
InChI
InChI=1S/C7H5ClN2S/c1-4-5-2-3-6(8)9-7(5)11-10-4/h2-3H,1H3
InChIKey
WGZQUDXNMKLSPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
47.16
TPSA
25.78
LogP / Solubility
WLOGP
2.65
MLOGP
2.33
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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