![CAS 53531-01-4 4-[(2,3,4-TriMethoxyphenyl)Methyl]-1-piperazinecarboxylic Acid Ethyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53531-01-4.gif)
CAS RN: 53531-01-4
4-[(2,3,4-TriMethoxyphenyl)Methyl]-1-piperazinecarboxylic Acid Ethyl Ester
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.20250619 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS53531-01-4
- Purity/Analytical Methods: >99.0%
53531-01-4 / ethyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
Basic Information
CAS
53531-01-4
Multi CAS
No
Molecular Formula
C17H26N2O5
Molecular Weight
338.400000
Exact Mass
338.184172
InChI
InChI=1S/C17H26N2O5/c1-5-24-17(20)19-10-8-18(9-11-19)12-13-6-7-14(21-2)16(23-4)15(13)22-3/h6-7H,5,8-12H2,1-4H3
InChIKey
RPRSCQFIVQGRJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
89.97
TPSA
60.47
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
1-(3-BROMOPHENYL)-2,5-DIHYDRO-1H-PYRROLE-2,5-DIONE
- CAS RN: 53534-14-8
- Product Code: SSC-160893
-
Apigenin 7-O-methylglucuronide
- CAS RN: 53538-13-9
- Product Code: starshine_CAS53538-13-9
- Purity/Analytical method: >99.0%
-
-
