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CAS 42860-33-3 2,3,5-TRIIODO-BENZOYL CHLORIDE molecular structure lightbox
CAS RN: 42860-33-3

2,3,5-TRIIODO-BENZOYL CHLORIDE

  • Product code: SSC-151146
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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, 5g
  • 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 42860-33-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

42860-33-3 / 2,3,5-triiodobenzoyl chloride

Standard CAS: 42860-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42860-33-3
Multi CAS
No
Molecular Formula
C8H2Li3O
Molecular Weight
518.250000
Exact Mass
517.692800
InChI
InChI=1S/C7H2ClI3O/c8-7(12)4-1-3(9)2-5(10)6(4)11/h1-2H
InChIKey
QGSBFOJSKVVSPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
74.78
TPSA
17.07

LogP / Solubility

WLOGP
3.88
MLOGP
3.45
XLogP3
4.4
Consensus LogP
3.91
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.37
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)
-3.13

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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