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CAS 882678-73-1 (3-((3-(trifluoroMethyl)phenyl)carbaMoyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 882678-73-1

(3-((3-(trifluoroMethyl)phenyl)carbaMoyl)phenyl)boronic acid

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Batchno.20250227 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS882678-73-1
  • Purity/Analytical Methods: >99.0%
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882678-73-1 / [3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid

Standard CAS: 882678-73-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
882678-73-1
Multi CAS
No
Molecular Formula
BC14F3H11NO3
Molecular Weight
309.050000
Exact Mass
309.078408
InChI
InChI=1S/C14H11BF3NO3/c16-14(17,18)10-4-2-6-12(8-10)19-13(20)9-3-1-5-11(7-9)15(21)22/h1-8,21-22H,(H,19,20)
InChIKey
SFOKKGMXRCKLIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
75.66
TPSA
69.56

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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