CAS RN: 953-21-9
N-(3-Phenylallylidene)aniline
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.20260211 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
953-21-9 / (E)-N,3-diphenylprop-2-en-1-imine
N-Cinnamylideneaniline | RefChem:829504 | 653-425-4
Basic Information
CAS
953-21-9
Multi CAS
Yes
Molecular Formula
C15H13N
Molecular Weight
207.270000
Exact Mass
207.104799
SMILES
C1=CC=C(C=C1)C=CC=NC2=CC=CC=C2
InChI
InChI=1S/C15H13N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-13H/b10-7+,16-13?
InChIKey
RGKOSCNIXIHSDE-DOSQDUBCSA-N
Synonyms
N-Cinnamylideneaniline
RefChem:829504
653-425-4
N-(3-Phenylallylidene)aniline
Cinnamylidenanilin
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
70.07
TPSA
12.36
LogP / Solubility
WLOGP
4.1
MLOGP
3.61
XLogP3
3.6
Consensus LogP
3.77
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
![CAS 953-69-5 4-Phenylbicyclo[2.2.2]octane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/953-69-5.gif)
