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CAS 1228556-99-7 (R)-3-(4-CHLORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 1228556-99-7

(R)-3-(4-CHLORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1228556-99-7
  • Purity/Analytical Methods: >99.0%
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1228556-99-7 / tert-butyl (3R)-3-(4-chlorophenyl)piperazine-1-carboxylate

Standard CAS: 1228556-99-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228556-99-7
Multi CAS
No
Molecular Formula
C15H21ClN2O2
Molecular Weight
296.790000
Exact Mass
296.129156
SMILES
CC(C)(C)OC(=O)N1CCN[C@@H](C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKey
WWWIVVADARKSAS-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80
TPSA
41.57

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
2.6
Consensus LogP
2.89
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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