![CAS 1146080-12-7 4-[2-(4-Chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32529661.gif)
CAS RN: 1146080-12-7
4-[2-(4-Chloro-phenyl)-2-hydroxy-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.20260112 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1146080-12-7
- Purity/Analytical Methods: >99.0%
1146080-12-7 / tert-butyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
4-[2-(4-Chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid tert-butyl ester | tert-Butyl 4-(2-(4-chlorophenyl)-2-hydroxyethyl)piperazine-1-carboxylate | tert-butyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
Basic Information
CAS
1146080-12-7
Multi CAS
No
Molecular Formula
C17H25ClN2O3
Molecular Weight
340.800000
Exact Mass
340.155370
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC(C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C17H25ClN2O3/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/h4-7,15,21H,8-12H2,1-3H3
InChIKey
QZYHPQDBNFNDGU-UHFFFAOYSA-N
Synonyms
4-[2-(4-Chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid tert-butyl ester
tert-Butyl 4-(2-(4-chlorophenyl)-2-hydroxyethyl)piperazine-1-carboxylate
tert-butyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
DTXSID90671783
SBB076041
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.66
TPSA
53.01
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.4
Consensus LogP
2.64
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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