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CAS 126063-04-5 2,4-Diiodobromobenzene molecular structure lightbox
CAS RN: 126063-04-5

2,4-Diiodobromobenzene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250305 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS126063-04-5
  • Purity/Analytical Methods: >99.0%
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126063-04-5 / 1-bromo-2,4-diiodobenzene

Standard CAS: 126063-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126063-04-5
Multi CAS
No
Molecular Formula
C6H3BrI2
Molecular Weight
408.800000
Exact Mass
407.750760
SMILES
C1=CC(=C(C=C1I)I)Br
InChI
InChI=1S/C6H3BrI2/c7-5-2-1-4(8)3-6(5)9/h1-3H
InChIKey
ZHSGEFXBMWDDQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Molar refractivity
59.58
TPSA
0.0000

LogP / Solubility

WLOGP
3.66
MLOGP
3.24
XLogP3
3.9
Consensus LogP
3.6
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

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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