CAS RN: 1338574-93-8
WWL 154
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.20260321 | 50mg / 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1338574-93-8
- Purity/Analytical Methods: >99.0%
1338574-93-8 / (4-nitrophenyl) 4-(4-methoxyphenyl)piperazine-1-carboxylate
Basic Information
CAS
1338574-93-8
Multi CAS
No
Molecular Formula
C18H19N3O5
Molecular Weight
357.400000
Exact Mass
357.132471
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O5/c1-25-16-6-2-14(3-7-16)19-10-12-20(13-11-19)18(22)26-17-8-4-15(5-9-17)21(23)24/h2-9H,10-13H2,1H3
InChIKey
TULVXRNEEQWFGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
95.9
TPSA
85.15
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
2,7,2′,7′-TTBrSFX
- CAS RN: 1338596-81-8
- Product Code: starshine_CAS1338596-81-8
- Purity/Analytical method: >99.0%
-
-
-
2-(4-cyclopropyl-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 1338718-13-0
- Product Code: SSC-040907
-
-
![CAS 1338651-80-1 2-Amino-4-[(Boc-amino)methyl]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1338651-80-1.gif)
