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CAS 1000578-13-1 2,4-Dibromo-5-fluoroiodobenzene molecular structure lightbox
CAS RN: 1000578-13-1

2,4-Dibromo-5-fluoroiodobenzene

  • Product code: SSC-000319
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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: ≥95%
  • 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 1000578-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1000578-13-1 / 1,5-dibromo-2-fluoro-4-iodobenzene

2,4-Dibromo-5-fluoroiodobenzene | 1000578-13-1 | 1,5-dibromo-2-fluoro-4-iodobenzene

Standard CAS: 1000578-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000578-13-1
Multi CAS
No
Molecular Formula
C6H2Br2FI
Molecular Weight
379.790000
Exact Mass
379.753150
SMILES
C1=C(C(=CC(=C1I)Br)Br)F
InChI
InChI=1S/C6H2Br2FI/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
InChIKey
HRPGTIJQQHVOIK-UHFFFAOYSA-N
Synonyms
2,4-Dibromo-5-fluoroiodobenzene 1000578-13-1 1,5-dibromo-2-fluoro-4-iodobenzene MFCD09878128 1,5-Dibromo-2-fluoro-4-iodo-benzene

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
54.52
TPSA
0.0000

LogP / Solubility

WLOGP
3.96
MLOGP
3.5
XLogP3
4.1
Consensus LogP
3.85
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

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)
-2.23

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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