CAS RN: 1689509-92-9
2-Methyl-4-(trifluoromethyl)phenylboronic acid pinacol ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1689509-92-9
- Purity/Analytical Methods: >99.0%
1689509-92-9 / 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
1689509-92-9
Multi CAS
No
Molecular Formula
C14H18BF3O2
Molecular Weight
286.100000
Exact Mass
286.135195
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)C
InChI
InChI=1S/C14H18BF3O2/c1-9-8-10(14(16,17)18)6-7-11(9)15-19-12(2,3)13(4,5)20-15/h6-8H,1-5H3
InChIKey
OAKIXAMUBBQIPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.9
TPSA
18.46
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.11
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
Customers Also Viewed
-
![CAS 1689528-82-2 1,1′-biphenyl]-2,3′,4,5′-tetracarboxylic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1,1′-biphenyl]-2,3′,4,5′-tetracarboxylic acid
- CAS RN: 1689528-82-2
- Product Code: starshine_CAS1689528-82-2
- Purity/Analytical method: >99.0%
-
4,4,5,5-Tetramethyl-2-(2,3,5-trifluorophenyl)-1,3,2-dioxaborolane
- CAS RN: 1689529-59-6
- Product Code: starshine_CAS1689529-59-6
- Purity/Analytical method: >99.0%
-
N-[(2E)-1-[(6-chloropyridin-3-yl)methyl]pyridin-2 (1H)-ylidene]-2,2,2-trifluoroacetamide
- CAS RN: 1689566-03-7
- Product Code: starshine_CAS1689566-03-7
- Purity/Analytical method: >99.0%
-
(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
- CAS RN: 1690037-61-6
- Product Code: SSC-073649
-
(2R)‐2‐amino‐2‐cycloheptylacetic acid
- CAS RN: 1690142-32-5
- Product Code: starshine_CAS1690142-32-5
- Purity/Analytical method: >99.0%
-
“I-191(I191)”
- CAS RN: 1690172-25-8
- Product Code: starshine_CAS1690172-25-8
- Purity/Analytical method: >99.0%
![CAS 1689528-82-2 1,1′-biphenyl]-2,3′,4,5′-tetracarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1689528-82-2.gif)
![CAS 1689566-03-7 N-[(2E)-1-[(6-chloropyridin-3-yl)methyl]pyridin-2 (1H)-ylidene]-2,2,2-trifluoroacetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1689566-03-7.gif)
