CAS RN: 210962-75-7
3-Hydroxy-4-iodobenzonitrile
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-100579
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
210962-75-7 / 3-hydroxy-4-iodobenzonitrile
Basic Information
CAS
210962-75-7
Multi CAS
No
Molecular Formula
C7H4INO
Molecular Weight
245.020000
Exact Mass
244.933760
SMILES
C1=CC(=C(C=C1C#N)O)I
InChI
InChI=1S/C7H4INO/c8-6-2-1-5(4-9)3-7(6)10/h1-3,10H
InChIKey
JXTGXKQNEFYEKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.54
TPSA
44.02
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.89
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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