CAS RN: 1072945-99-3
4-(Methylthio)-2-(trifluoromethyl)phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251024 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1072945-99-3
- Purity/Analytical Methods: >99.0%
1072945-99-3 / [4-methylsulfanyl-2-(trifluoromethyl)phenyl]boronic acid
4-(Methylthio)-2-(trifluoromethyl)phenylboronic acid | [4-methylsulfanyl-2-(trifluoromethyl)phenyl]boronic acid | MFCD09972107
Basic Information
CAS
1072945-99-3
Multi CAS
No
Molecular Formula
C8H8BF3O2S
Molecular Weight
236.020000
Exact Mass
236.029015
SMILES
B(C1=C(C=C(C=C1)SC)C(F)(F)F)(O)O
InChI
InChI=1S/C8H8BF3O2S/c1-15-5-2-3-7(9(13)14)6(4-5)8(10,11)12/h2-4,13-14H,1H3
InChIKey
CIDYXSCTMDUKPX-UHFFFAOYSA-N
Synonyms
4-(Methylthio)-2-(trifluoromethyl)phenylboronic acid
[4-methylsulfanyl-2-(trifluoromethyl)phenyl]boronic acid
MFCD09972107
(4-(methylthio)-2-(trifluoromethyl)phenyl)boronic acid
SCHEMBL2562701
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.05
TPSA
40.46
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
1.11
Consensus LogP
1.07
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-3.37
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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