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CAS 169447-92-1 (S)-4-Benzyl-2-(2-hydroxyethyl)piperazine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 169447-92-1

(S)-4-Benzyl-2-(2-hydroxyethyl)piperazine-1-carboxylic acid tert-butyl ester

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250413 1g In stock Shanghai Inquiry
Batchno.20250227 5g Out of stock 3-5 business days Inquiry
  • Product code: SSC-074032
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 169447-92-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

169447-92-1 / tert-butyl (2S)-4-benzyl-2-(2-hydroxyethyl)piperazine-1-carboxylate

Standard CAS: 169447-92-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169447-92-1
Multi CAS
No
Molecular Formula
C18H28N2O3
Molecular Weight
320.400000
Exact Mass
320.209993
SMILES
CC(C)(C)OC(=O)N1CCN(C[C@@H]1CCO)CC2=CC=CC=C2
InChI
InChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-10-19(14-16(20)9-12-21)13-15-7-5-4-6-8-15/h4-8,16,21H,9-14H2,1-3H3/t16-/m0/s1
InChIKey
YYTFROGXRPOCQX-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.15
TPSA
53.01

LogP / Solubility

WLOGP
2.49
MLOGP
2.21
XLogP3
2.2
Consensus LogP
2.3
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
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)
-2.91

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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