![CAS 137733-61-0 Benzoic acid, 4-(2-propen-1-yloxy)-, 4′-cyano[1,1′-biphenyl]-4-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/137733-61-0.gif)
CAS RN: 137733-61-0
Benzoic acid, 4-(2-propen-1-yloxy)-, 4′-cyano[1,1′-biphenyl]-4-yl ester
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.20250223 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS137733-61-0
- Purity/Analytical Methods: >99.0%
137733-61-0 / [4-(4-cyanophenyl)phenyl] 4-prop-2-enoxybenzoate
Basic Information
CAS
137733-61-0
Multi CAS
No
Molecular Formula
C23H17NO3
Molecular Weight
355.400000
Exact Mass
355.120843
SMILES
C=CCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C23H17NO3/c1-2-15-26-21-11-9-20(10-12-21)23(25)27-22-13-7-19(8-14-22)18-5-3-17(16-24)4-6-18/h2-14H,1,15H2
InChIKey
AYRULUNDHUTOLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
103.69
TPSA
59.32
LogP / Solubility
WLOGP
5.01
MLOGP
4.43
XLogP3
5.3
Consensus LogP
4.91
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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