[email protected]
CAS 2121513-99-1 2-Isopropoxy-4-(trifluoromethyl)phenylboronic acid, pinacol ester molecular structure lightbox
CAS RN: 2121513-99-1

2-Isopropoxy-4-(trifluoromethyl)phenylboronic acid, pinacol ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2121513-99-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2121513-99-1 / 4,4,5,5-tetramethyl-2-[2-propan-2-yloxy-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

Standard CAS: 2121513-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121513-99-1
Multi CAS
No
Molecular Formula
C16H22BF3O3
Molecular Weight
330.200000
Exact Mass
330.161409
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)OC(C)C
InChI
InChI=1S/C16H22BF3O3/c1-10(2)21-13-9-11(16(18,19)20)7-8-12(13)17-22-14(3,4)15(5,6)23-17/h7-10H,1-6H3
InChIKey
DLJPUCWOUNOLLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
82.92
TPSA
27.69

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.79
Consensus LogP
3.64
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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

Customers Also Viewed

Get In Touch

Contact Us