CAS RN: 22442-48-4
3-(4-METHOXYPHENYL)PROPIONITRILE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-109562
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: ≥99%
- 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 | ≥99% | 0 Out of Stock | Shanghai | Inquiry |
22442-48-4 / 3-(4-methoxyphenyl)propanenitrile
Basic Information
CAS
22442-48-4
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
COC1=CC=C(C=C1)CCC#N
InChI
InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
InChIKey
ORAXBZFDDWPRRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
46.93
TPSA
33.02
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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