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CAS 850568-82-0 2-(2-BROMOETHYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850568-82-0

2-(2-BROMOETHYL)PHENYLBORONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260327 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS850568-82-0
  • Purity/Analytical Methods: >99.0%
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850568-82-0 / [2-(2-bromoethyl)phenyl]boronic acid

Standard CAS: 850568-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850568-82-0
Multi CAS
No
Molecular Formula
C8H10BBRO2
Molecular Weight
228.880000
Exact Mass
227.995720
InChI
InChI=1S/C8H10BBrO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,11-12H,5-6H2
InChIKey
XIPVXKZTNMWBDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.77
TPSA
40.46

LogP / Solubility

WLOGP
0.3
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-3.9

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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