CAS RN: 61700-72-9
Ethanone,1-(2-chloro-6-benzothiazolyl)-(9CI)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS61700-72-9
- Purity/Analytical Methods: >99.0%
61700-72-9 / 1-(2-chloro-1,3-benzothiazol-6-yl)ethanone
Basic Information
CAS
61700-72-9
Multi CAS
No
Molecular Formula
C9H6CLNOS
Molecular Weight
211.670000
Exact Mass
210.985863
InChI
InChI=1S/C9H6ClNOS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3
InChIKey
GEKLYUQDFFSCCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.63
TPSA
29.96
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.2
Consensus LogP
3.04
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.77
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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