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CAS RN: 1378308-91-8
3-Chloro-2-(methylthio)-5-(trifluoromethyl)pyridine
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.20260310 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1378308-91-8
- Purity/Analytical Methods: >99.0%
1378308-91-8 / 3-chloro-2-methylsulfanyl-5-(trifluoromethyl)pyridine
Basic Information
CAS
1378308-91-8
Multi CAS
No
Molecular Formula
C7H5ClF3NS
Molecular Weight
227.640000
Exact Mass
226.978333
SMILES
CSC1=C(C=C(C=N1)C(F)(F)F)Cl
InChI
InChI=1S/C7H5ClF3NS/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
InChIKey
JKOQITGVNUGXEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.03
TPSA
12.89
LogP / Solubility
WLOGP
3.48
MLOGP
3.06
XLogP3
3.2
Consensus LogP
3.25
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
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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