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CAS 957061-14-2 5-Bromo-2-fluoro-4-methylphenylboronic acid molecular structure lightbox
CAS RN: 957061-14-2

5-Bromo-2-fluoro-4-methylphenylboronic acid

  • Product code: SSC-211299
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 957061-14-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 5 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

957061-14-2 / (5-bromo-2-fluoro-4-methylphenyl)boronic acid

Standard CAS: 957061-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957061-14-2
Multi CAS
No
Molecular Formula
B2C7H7O2Rf
Molecular Weight
232.840000
Exact Mass
231.970650
InChI
InChI=1S/C7H7BBrFO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,11-12H,1H3
InChIKey
HTOASIJHHJJWRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.66
TPSA
40.46

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
0.58
Consensus LogP
0.56
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.73

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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