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CAS 1427561-80-5 (2R,5R)-di-tert-butyl 2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate molecular structure lightbox
CAS RN: 1427561-80-5

(2R,5R)-di-tert-butyl 2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate

  • Product code: SSC-053984
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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 1427561-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1427561-80-5 / ditert-butyl (2R,5R)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate

Standard CAS: 1427561-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427561-80-5
Multi CAS
No
Molecular Formula
C16H30N2O5
Molecular Weight
330.420000
Exact Mass
330.215472
SMILES
C[C@@H]1CN([C@H](CN1C(=O)OC(C)(C)C)CO)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H30N2O5/c1-11-8-18(14(21)23-16(5,6)7)12(10-19)9-17(11)13(20)22-15(2,3)4/h11-12,19H,8-10H2,1-7H3/t11-,12-/m1/s1
InChIKey
HZKVRPTUZKGZOX-VXGBXAGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.22
TPSA
79.31

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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