CAS RN: 16368-49-3
Benzothiazole, 2-methyl-6-(trifluoromethyl)- (8CI)
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.20260301 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS16368-49-3
- Purity/Analytical Methods: >99.0%
16368-49-3 / 2-methyl-6-(trifluoromethyl)-1,3-benzothiazole
Basic Information
CAS
16368-49-3
Multi CAS
No
Molecular Formula
C9H6F3NS
Molecular Weight
217.210000
Exact Mass
217.017305
SMILES
CC1=NC2=C(S1)C=C(C=C2)C(F)(F)F
InChI
InChI=1S/C9H6F3NS/c1-5-13-7-3-2-6(9(10,11)12)4-8(7)14-5/h2-4H,1H3
InChIKey
CBGMIMSUXKQTOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
49.36
TPSA
12.89
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.5
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.47
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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