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CAS 1451392-86-1 6-BroMo-2,3-dichlorophenylboronicacid molecular structure lightbox
CAS RN: 1451392-86-1

6-BroMo-2,3-dichlorophenylboronicacid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1451392-86-1
  • Purity/Analytical Methods: >99.0%
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1451392-86-1 / (6-bromo-2,3-dichlorophenyl)boronic acid

Standard CAS: 1451392-86-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451392-86-1
Multi CAS
No
Molecular Formula
C6H4BBrCl2O2
Molecular Weight
269.710000
Exact Mass
267.886480
SMILES
B(C1=C(C=CC(=C1Cl)Cl)Br)(O)O
InChI
InChI=1S/C6H4BBrCl2O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H
InChIKey
MTOJHIIWLKTMGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.99
TPSA
40.46

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.44
Consensus LogP
1.38
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-3.35

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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