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CAS 2225173-34-0 4-Bromo-3-(methoxymethyl)phenylboronic acid molecular structure lightbox
CAS RN: 2225173-34-0

4-Bromo-3-(methoxymethyl)phenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2225173-34-0
  • Purity/Analytical Methods: >99.0%
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2225173-34-0 / [4-bromo-3-(methoxymethyl)phenyl]boronic acid

Standard CAS: 2225173-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225173-34-0
Multi CAS
No
Molecular Formula
C8H10BBrO3
Molecular Weight
244.880000
Exact Mass
243.990640
SMILES
B(C1=CC(=C(C=C1)Br)COC)(O)O
InChI
InChI=1S/C8H10BBrO3/c1-13-5-6-4-7(9(11)12)2-3-8(6)10/h2-4,11-12H,5H2,1H3
InChIKey
GHKMQUCEAPPXCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.68
TPSA
49.69

LogP / Solubility

WLOGP
0.28
MLOGP
0.25
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-4.02

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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