CAS RN: 1256354-96-7
2,4-Dichloro-5-(trifluoromethoxy)phenylboronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1256354-96-7
- Purity/Analytical Methods: >99.0%
1256354-96-7 / [2,4-dichloro-5-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
1256354-96-7
Multi CAS
No
Molecular Formula
C7H4BCl2F3O3
Molecular Weight
274.820000
Exact Mass
273.958264
SMILES
B(C1=CC(=C(C=C1Cl)Cl)OC(F)(F)F)(O)O
InChI
InChI=1S/C7H4BCl2F3O3/c9-4-2-5(10)6(16-7(11,12)13)1-3(4)8(14)15/h1-2,14-15H
InChIKey
VERJOIRDTSZURH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.97
TPSA
49.69
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.57
Consensus LogP
1.51
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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