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CAS 21521-54-0 4-Bromo-1,2-diiodobenzene molecular structure lightbox
CAS RN: 21521-54-0

4-Bromo-1,2-diiodobenzene

  • Product code: SSC-103140
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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 21521-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

21521-54-0 / 4-bromo-1,2-diiodobenzene

Standard CAS: 21521-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21521-54-0
Multi CAS
No
Molecular Formula
C6H3BrI2
Molecular Weight
408.800000
Exact Mass
407.750760
SMILES
C1=CC(=C(C=C1Br)I)I
InChI
InChI=1S/C6H3BrI2/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChIKey
PAZSCXJJBDSVGI-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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