CAS RN: 2036084-49-6
2-Chloro-6-(trifluoromethoxy)phenylboronic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2036084-49-6
- Purity/Analytical Methods: >99.0%
2036084-49-6 / [2-chloro-6-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
2036084-49-6
Multi CAS
No
Molecular Formula
C7H5BClF3O3
Molecular Weight
240.370000
Exact Mass
239.997236
SMILES
B(C1=C(C=CC=C1Cl)OC(F)(F)F)(O)O
InChI
InChI=1S/C7H5BClF3O3/c9-4-2-1-3-5(6(4)8(13)14)15-7(10,11)12/h1-3,13-14H
InChIKey
WUZKMKCNEQHESS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.96
TPSA
49.69
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
0.92
Consensus LogP
0.88
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-3.53
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
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