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CAS 1228778-59-3 2-Iodotriphenylene molecular structure lightbox
CAS RN: 1228778-59-3

2-Iodotriphenylene

  • Product code: SSC-026524
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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: ≥98%
  • 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 1228778-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

1228778-59-3 / 2-iodotriphenylene

Standard CAS: 1228778-59-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1228778-59-3
Multi CAS
No
Molecular Formula
C18H11I
Molecular Weight
354.200000
Exact Mass
353.990550
SMILES
C1=CC=C2C(=C1)C3=C(C=C(C=C3)I)C4=CC=CC=C24
InChI
InChI=1S/C18H11I/c19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-11H
InChIKey
ZMZNYRZSJDYTIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
18
Molar refractivity
91.68
TPSA
0.0000

LogP / Solubility

WLOGP
5.75
MLOGP
5.08
XLogP3
5.5
Consensus LogP
5.44
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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