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CAS 1381959-73-4 (S)-tert-butyl 2-tert-butylpiperazine-1-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1381959-73-4

(S)-tert-butyl 2-tert-butylpiperazine-1-carboxylate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1381959-73-4
  • Purity/Analytical Methods: >99.0%
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1381959-73-4 / tert-butyl (2S)-2-tert-butylpiperazine-1-carboxylate;hydrochloride

Standard CAS: 1381959-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1381959-73-4
Multi CAS
No
Molecular Formula
C13H27ClN2O2
Molecular Weight
278.820000
Exact Mass
278.176106
SMILES
CC(C)(C)[C@H]1CNCCN1C(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C13H26N2O2.ClH/c1-12(2,3)10-9-14-7-8-15(10)11(16)17-13(4,5)6;/h10,14H,7-9H2,1-6H3;1H/t10-;/m1./s1
InChIKey
ADQLANUYQADSBC-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.3
TPSA
41.57

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.66
Consensus LogP
2.56
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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