CAS RN: 1803320-97-9
3-Chloro-5-(trifluoromethoxy)phenylboronic acid, pinacol ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1803320-97-9
- Purity/Analytical Methods: >99.0%
1803320-97-9 / 2-[3-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1803320-97-9
Multi CAS
No
Molecular Formula
C13H15BClF3O3
Molecular Weight
322.520000
Exact Mass
322.075487
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)OC(F)(F)F
InChI
InChI=1S/C13H15BClF3O3/c1-11(2)12(3,4)21-14(20-11)8-5-9(15)7-10(6-8)19-13(16,17)18/h5-7H,1-4H3
InChIKey
JOHLHDNQZYFLBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.85
TPSA
27.69
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.54
Consensus LogP
3.4
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
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
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