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CAS 21521-51-7 2,4,6-TRIBROMOIODOBENZENE molecular structure lightbox
CAS RN: 21521-51-7

2,4,6-TRIBROMOIODOBENZENE

  • Product code: SSC-103139
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21521-51-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

21521-51-7 / 1,3,5-tribromo-2-iodobenzene

Standard CAS: 21521-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21521-51-7
Multi CAS
No
Molecular Formula
C6H2Br3I
Molecular Weight
440.700000
Exact Mass
439.673090
SMILES
C1=C(C=C(C(=C1Br)I)Br)Br
InChI
InChI=1S/C6H2Br3I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
InChIKey
BEUHDGOCAVMIQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Molar refractivity
62.26
TPSA
0.0000

LogP / Solubility

WLOGP
4.58
MLOGP
4.06
XLogP3
4.6
Consensus LogP
4.41
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16

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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