![CAS 89583-90-4 7-Chlorobenzo[d]isothiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/89583-90-4.png)
CAS RN: 89583-90-4
7-Chlorobenzo[d]isothiazole
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: LINC898088
89583-90-4 / 7-chloro-1,2-benzothiazole
Basic Information
CAS
89583-90-4
Multi CAS
Yes
Molecular Formula
C7H4CLNS
Molecular Weight
169.630000
Exact Mass
168.975298
InChI
InChI=1S/C7H4ClNS/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H
InChIKey
VSVKOUBCDZYAQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
44.63
TPSA
12.89
LogP / Solubility
WLOGP
2.95
MLOGP
2.59
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-1.66
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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