![CAS 1146080-70-7 4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-piperazine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12532595.gif)
CAS RN: 1146080-70-7
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-piperazine-1-carboxylic acid tert-butyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1146080-70-7
- Purity/Analytical Methods: >99.0%
1146080-70-7 / tert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-piperazine-1-carboxylic acid tert-butyl ester | tert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate | Tert-butyl 4-(2-(4-chlorophenyl)-2-oxoethyl)piperazine-1-carboxylate
Basic Information
CAS
1146080-70-7
Multi CAS
No
Molecular Formula
C17H23ClN2O3
Molecular Weight
338.800000
Exact Mass
338.139720
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)12-15(21)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKey
DDQNJUUPJIPXSE-UHFFFAOYSA-N
Synonyms
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-piperazine-1-carboxylic acid tert-butyl ester
tert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
Tert-butyl 4-(2-(4-chlorophenyl)-2-oxoethyl)piperazine-1-carboxylate
SCHEMBL5819280
DTXSID70671786
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
90.03
TPSA
49.85
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 1146080-74-1 2-[2-(3-HydroxyMethyl-piperidin-1-yl)-benzoiMidazol-1-yl]-nicotinonitrile, 98+% C19H19N5O, MW: 333.39 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1146080-74-1.gif)
