[email protected]
CAS 1072946-64-5 5-Cyano-2-(trifluoromethoxy)phenylboronic acid molecular structure lightbox
CAS RN: 1072946-64-5

5-Cyano-2-(trifluoromethoxy)phenylboronic acid

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250407 1g In stock Inquiry
Batchno.20251017 250mg In stock Inquiry
Batchno.20250209 50mg In stock Inquiry
  • Product code: starshine_CAS1072946-64-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1072946-64-5 / [5-cyano-2-(trifluoromethoxy)phenyl]boronic acid

(5-Cyano-2-(trifluoromethoxy)phenyl)boronic acid | 5-CYANO-2-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID | [5-cyano-2-(trifluoromethoxy)phenyl]boronic acid

Standard CAS: 1072946-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-64-5
Multi CAS
No
Molecular Formula
C8H5BF3NO3
Molecular Weight
230.940000
Exact Mass
231.031458
SMILES
B(C1=C(C=CC(=C1)C#N)OC(F)(F)F)(O)O
InChI
InChI=1S/C8H5BF3NO3/c10-8(11,12)16-7-2-1-5(4-13)3-6(7)9(14)15/h1-3,14-15H
InChIKey
SZPKBNMEIASWNB-UHFFFAOYSA-N
Synonyms
(5-Cyano-2-(trifluoromethoxy)phenyl)boronic acid 5-CYANO-2-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID [5-cyano-2-(trifluoromethoxy)phenyl]boronic acid MFCD11053857 SCHEMBL29951062

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.67
TPSA
73.48

LogP / Solubility

WLOGP
0.14
MLOGP
0.12
XLogP3
0.14
Consensus LogP
0.13
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-4.03

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

Customers Also Viewed

Get In Touch

Contact Us