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CAS 23138-56-9 3-IODOPHENYL ISOCYANATE molecular structure lightbox
CAS RN: 23138-56-9

3-IODOPHENYL ISOCYANATE

  • Product code: SSC-112647
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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 23138-56-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23138-56-9 / 1-iodo-3-isocyanatobenzene

Standard CAS: 23138-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23138-56-9
Multi CAS
No
Molecular Formula
C7H4INO
Molecular Weight
245.020000
Exact Mass
244.933760
SMILES
C1=CC(=CC(=C1)I)N=C=O
InChI
InChI=1S/C7H4INO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
LZSQANBVKPXBLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.94
TPSA
29.43

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
4.1
Consensus LogP
2.78
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

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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