CAS RN: 158985-36-5
1-Boc-4-(4-methoxycarbonylphenyl)piperazine
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS158985-36-5
- Purity/Analytical Methods: >99.0%
158985-36-5 / tert-butyl 4-(4-methoxycarbonylphenyl)piperazine-1-carboxylate
Basic Information
CAS
158985-36-5
Multi CAS
No
Molecular Formula
C17H24N2O4
Molecular Weight
320.400000
Exact Mass
320.173607
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-11-9-18(10-12-19)14-7-5-13(6-8-14)15(20)22-4/h5-8H,9-12H2,1-4H3
InChIKey
SMDBCJAJWDCJOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
87.8
TPSA
59.08
LogP / Solubility
WLOGP
2.53
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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