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CAS 2121514-49-4 4-Bromo-3-chloro-2-fluorophenylboronic acid molecular structure lightbox
CAS RN: 2121514-49-4

4-Bromo-3-chloro-2-fluorophenylboronic acid

  • Product code: SSC-101342
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2121514-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2121514-49-4 / (4-bromo-3-chloro-2-fluorophenyl)boronic acid

Standard CAS: 2121514-49-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121514-49-4
Multi CAS
No
Molecular Formula
C6H4BBrClFO2
Molecular Weight
253.260000
Exact Mass
251.916030
SMILES
B(C1=C(C(=C(C=C1)Br)Cl)F)(O)O
InChI
InChI=1S/C6H4BBrClFO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,11-12H
InChIKey
OHHNGHFCANJXQZ-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
48.94
TPSA
40.46

LogP / Solubility

WLOGP
0.92
MLOGP
0.82
XLogP3
0.92
Consensus LogP
0.89
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.61

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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