CAS RN: 1073354-88-7
E-2-(3-TRIFLUOROMETHYLPHENYL)VINYLBORONIC ACID PINACOL ESTER
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.20260325 | 50mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1073354-88-7
- Purity/Analytical Methods: >99.0%
1073354-88-7 / 4,4,5,5-tetramethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
(E)-4,4,5,5-tetramethyl-2-(3-(trifluoromethyl)styryl)-1,3,2-dioxaborolane | E-2-(3-Trifluoromethylphenyl)vinylboronic acid pinacol ester | MFCD09038444
Basic Information
CAS
1073354-88-7
Multi CAS
Yes
Molecular Formula
C15H18BF3O2
Molecular Weight
298.110000
Exact Mass
298.135195
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C15H18BF3O2/c1-13(2)14(3,4)21-16(20-13)9-8-11-6-5-7-12(10-11)15(17,18)19/h5-10H,1-4H3/b9-8+
InChIKey
RYHKLBBQXCSAQZ-CMDGGOBGSA-N
Synonyms
(E)-4,4,5,5-tetramethyl-2-(3-(trifluoromethyl)styryl)-1,3,2-dioxaborolane
E-2-(3-Trifluoromethylphenyl)vinylboronic acid pinacol ester
MFCD09038444
4,4,5,5-TETRAMETHYL-2-[(E)-2-[3-(TRIFLUOROMETHYL)PHENYL]ETHENYL]-1,3,2-DIOXABOROLANE
trans-2-(3-Trifluoromethylphenyl)vinylboronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
76.56
TPSA
18.46
LogP / Solubility
WLOGP
4.35
MLOGP
3.84
XLogP3
4.35
Consensus LogP
4.18
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1073355-04-0 3-[3-(ETHOXYCARBONYL)PIPERIDINE-1-CARBONYL]BENZENEBORONIC ACID PINACOL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1073355-04-0.gif)