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CAS 1217466-36-8 (R)-1-N-BOC-2-BENZYLPIPERAZINE-HCl molecular structure lightbox
CAS RN: 1217466-36-8

(R)-1-N-BOC-2-BENZYLPIPERAZINE-HCl

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217466-36-8
  • Purity/Analytical Methods: >99.0%
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1217466-36-8 / tert-butyl (2R)-2-benzylpiperazine-1-carboxylate;hydrochloride

Standard CAS: 1217466-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217466-36-8
Multi CAS
No
Molecular Formula
C16H25ClN2O2
Molecular Weight
312.830000
Exact Mass
312.160456
SMILES
CC(C)(C)OC(=O)N1CCNC[C@H]1CC2=CC=CC=C2.Cl
InChI
InChI=1S/C16H24N2O2.ClH/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13;/h4-8,14,17H,9-12H2,1-3H3;1H/t14-;/m1./s1
InChIKey
UNPDPNVRUPJZEL-PFEQFJNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.99
TPSA
41.57

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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
3

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