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CAS 957120-85-3 3-Bromo-2-chloro-5-(trifluoromethyl)phenylboronic acid molecular structure lightbox
CAS RN: 957120-85-3

3-Bromo-2-chloro-5-(trifluoromethyl)phenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS957120-85-3
  • Purity/Analytical Methods: >99.0%
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957120-85-3 / [3-bromo-2-chloro-5-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 957120-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957120-85-3
Multi CAS
No
Molecular Formula
C7H4BBRCLF3O2
Molecular Weight
303.270000
Exact Mass
301.912830
InChI
InChI=1S/C7H4BBrClF3O2/c9-5-2-3(7(11,12)13)1-4(6(5)10)8(14)15/h1-2,14-15H
InChIKey
DBIZIJSYGAIRIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.98
TPSA
40.46

LogP / Solubility

WLOGP
1.8
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-3.29

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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