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CAS 59452-49-2 2-bromo-4-(4-bromophenyl)phenol molecular structure lightbox
CAS RN: 59452-49-2

2-bromo-4-(4-bromophenyl)phenol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260208 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS59452-49-2
  • Purity/Analytical Methods: >99.0%
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59452-49-2 / 2-bromo-4-(4-bromophenyl)phenol

Standard CAS: 59452-49-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59452-49-2
Multi CAS
Yes
Molecular Formula
C12H8BR2O
Molecular Weight
328.000000
Exact Mass
327.892140
InChI
InChI=1S/C12H8Br2O/c13-10-4-1-8(2-5-10)9-3-6-12(15)11(14)7-9/h1-7,15H
InChIKey
IJJCARCIQRHVIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.94
TPSA
20.23

LogP / Solubility

WLOGP
4.58
MLOGP
4.05
XLogP3
4.6
Consensus LogP
4.41
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

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

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