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CAS 54947-91-0 4-bromophenylboronic acid-1,3-propanediol ester molecular structure lightbox
CAS RN: 54947-91-0

4-bromophenylboronic acid-1,3-propanediol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS54947-91-0
  • Purity/Analytical Methods: >99.0%
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54947-91-0 / 2-(4-bromophenyl)-1,3,2-dioxaborinane

Standard CAS: 54947-91-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54947-91-0
Multi CAS
Yes
Molecular Formula
C9H10BBRO2
Molecular Weight
240.890000
Exact Mass
239.995720
InChI
InChI=1S/C9H10BBrO2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7H2
InChIKey
KAKFFDDDUYNOTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.05
TPSA
18.46

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.07

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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