CAS RN: 1379336-88-5
Benzothiazole, 2-chloro-4,5,7-trifluoro-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250109 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1379336-88-5
- Purity/Analytical Methods: >99.0%
1379336-88-5 / 2-chloro-4,5,7-trifluoro-1,3-benzothiazole
Basic Information
CAS
1379336-88-5
Multi CAS
No
Molecular Formula
C7HClF3NS
Molecular Weight
223.600000
Exact Mass
222.947032
SMILES
C1=C(C(=C2C(=C1F)SC(=N2)Cl)F)F
InChI
InChI=1S/C7HClF3NS/c8-7-12-5-4(11)2(9)1-3(10)6(5)13-7/h1H
InChIKey
QYQHRXBTJKBBHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
44.5
TPSA
12.89
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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