CAS RN: 1128269-66-8
2-FLUORO-5-(TRIFLUOROMETHYL)-PYRIDINE-3-BORONIC ACID PINACOL ESTER
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.20250730 | 100mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1128269-66-8
- Purity/Analytical Methods: >99.0%
1128269-66-8 / 2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
2-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-5-(TRIFLUOROMETHYL)PYRIDINE | 2-FLUORO-5-(TRIFLUOROMETHYL)-PYRIDINE-3-BORONIC ACID PINACOL ESTER | MFCD13182152
Basic Information
CAS
1128269-66-8
Multi CAS
No
Molecular Formula
C12H14BF4NO2
Molecular Weight
291.050000
Exact Mass
291.105372
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2F)C(F)(F)F
InChI
InChI=1S/C12H14BF4NO2/c1-10(2)11(3,4)20-13(19-10)8-5-7(12(15,16)17)6-18-9(8)14/h5-6H,1-4H3
InChIKey
CVCZGFALKKFEQE-UHFFFAOYSA-N
Synonyms
2-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-5-(TRIFLUOROMETHYL)PYRIDINE
2-FLUORO-5-(TRIFLUOROMETHYL)-PYRIDINE-3-BORONIC ACID PINACOL ESTER
MFCD13182152
SCHEMBL1780770
MB12953
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.91
TPSA
31.35
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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