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CAS 1072944-16-1 2-Chloro-3-bromo-4-pyridineboronic acid molecular structure lightbox
CAS RN: 1072944-16-1

2-Chloro-3-bromo-4-pyridineboronic acid

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Batchno.20250907 1g In stock Inquiry
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  • Product code: starshine_CAS1072944-16-1
  • Purity/Analytical Methods: >99.0%
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1072944-16-1 / (3-bromo-2-chloro-4-pyridinyl)boronic acid

RefChem:1077439 | B-(3-Bromo-2-chloro-4-pyridinyl)boronic acid | 3-Bromo-2-chloropyridine-4-boronic acid

Standard CAS: 1072944-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072944-16-1
Multi CAS
No
Molecular Formula
C5H4BBrClNO2
Molecular Weight
236.260000
Exact Mass
234.920700
SMILES
B(C1=C(C(=NC=C1)Cl)Br)(O)O
InChI
InChI=1S/C5H4BBrClNO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H
InChIKey
FHSDUAXKXSMERY-UHFFFAOYSA-N
Synonyms
RefChem:1077439 B-(3-Bromo-2-chloro-4-pyridinyl)boronic acid 3-Bromo-2-chloropyridine-4-boronic acid (3-Bromo-2-chloropyridin-4-yl)boronic acid 2-chloro-3-bromo-4-pyridineboronic acid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.77
TPSA
53.35

LogP / Solubility

WLOGP
0.18
MLOGP
0.16
XLogP3
0.18
Consensus LogP
0.17
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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