CAS RN: 69113-59-3
3-Iodobenzonitrile
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-178748
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 5g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
| 500g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 1000g | -- | 0 Out of Stock | Shenzhen | Inquiry |
69113-59-3 / 3-iodobenzonitrile
Basic Information
CAS
69113-59-3
Multi CAS
Yes
Molecular Formula
C7H4In
Molecular Weight
229.020000
Exact Mass
228.938850
InChI
InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
BGARPMGQRREXLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
43.87
TPSA
23.79
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
3
Consensus LogP
2.36
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.58
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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