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CAS 957034-33-2 4-(3-Bromopropoxy)phenylboronic acid molecular structure lightbox
CAS RN: 957034-33-2

4-(3-Bromopropoxy)phenylboronic acid

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260602 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260113 250mg In stock Shenzhen, Tianjin Inquiry
Batchno.20250921 5g Out of stock Inquiry
  • Product code: starshine_CAS957034-33-2
  • Purity/Analytical Methods: >99.0%
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957034-33-2 / [4-(3-bromopropoxy)phenyl]boronic acid

Standard CAS: 957034-33-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957034-33-2
Multi CAS
No
Molecular Formula
C9H12BBRO3
Molecular Weight
258.910000
Exact Mass
258.006290
InChI
InChI=1S/C9H12BBrO3/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,12-13H,1,6-7H2
InChIKey
BKESUWDVKSJULT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.17
TPSA
49.69

LogP / Solubility

WLOGP
0.53
MLOGP
0.47
XLogP3
0.53
Consensus LogP
0.51
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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