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CAS 219540-53-1 2-(4-Methoxyphenyl)phenylboronic Acid molecular structure lightbox
CAS RN: 219540-53-1

2-(4-Methoxyphenyl)phenylboronic Acid

  • Product code: SSC-105593
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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: 5g, 0.25g, 0.1g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 219540-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 3 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

219540-53-1 / [2-(4-methoxyphenyl)phenyl]boronic acid

Standard CAS: 219540-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219540-53-1
Multi CAS
No
Molecular Formula
C13H13BO3
Molecular Weight
228.050000
Exact Mass
228.095774
SMILES
B(C1=CC=CC=C1C2=CC=C(C=C2)OC)(O)O
InChI
InChI=1S/C13H13BO3/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h2-9,15-16H,1H3
InChIKey
VJEUXWYNNQERFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.26
TPSA
49.69

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.37

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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