CAS RN: 22421-62-1
2-PropenaMide,N-(4-benzoylphenyl)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS22421-62-1
- Purity/Analytical Methods: >99.0%
22421-62-1 / N-(4-benzoylphenyl)prop-2-enamide
Basic Information
CAS
22421-62-1
Multi CAS
No
Molecular Formula
C16H13NO2
Molecular Weight
251.280000
Exact Mass
251.094629
SMILES
C=CC(=O)NC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H13NO2/c1-2-15(18)17-14-10-8-13(9-11-14)16(19)12-6-4-3-5-7-12/h2-11H,1H2,(H,17,18)
InChIKey
OJMGRWMGCRBVGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.14
TPSA
46.17
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
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
