CAS RN: 1261569-73-6
3-iodo-2-methylphenylacetonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260210 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-032634
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 | Shanghai | Inquiry |
1261569-73-6 / 2-(3-iodo-2-methylphenyl)acetonitrile
Basic Information
CAS
1261569-73-6
Multi CAS
No
Molecular Formula
C9H8IN
Molecular Weight
257.070000
Exact Mass
256.970150
SMILES
CC1=C(C=CC=C1I)CC#N
InChI
InChI=1S/C9H8IN/c1-7-8(5-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3
InChIKey
ASXSGRWJIRQOIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.21
TPSA
23.79
LogP / Solubility
WLOGP
2.67
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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