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CAS 2206741-27-5 1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2S,5R)- molecular structure lightbox
CAS RN: 2206741-27-5

1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2S,5R)-

  • Product code: SSC-106174
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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 2206741-27-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2206741-27-5 / tert-butyl (2S,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

Standard CAS: 2206741-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2206741-27-5
Multi CAS
No
Molecular Formula
C11H22N2O3
Molecular Weight
230.300000
Exact Mass
230.163043
SMILES
C[C@H]1CN[C@H](CN1C(=O)OC(C)(C)C)CO
InChI
InChI=1S/C11H22N2O3/c1-8-5-12-9(7-14)6-13(8)10(15)16-11(2,3)4/h8-9,12,14H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKey
OCHKRKFPKUAHGF-DTWKUNHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.28
TPSA
61.8

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
0.3
Consensus LogP
0.46
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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