N4-tert-Butoxycarbonyl-1-[2-(2-hydroxyethoxy)ethyl]piperazine N1-Oxide - CAS 1216684-15-9
Catalog: |
BB071830 |
Product Name: |
N4-tert-Butoxycarbonyl-1-[2-(2-hydroxyethoxy)ethyl]piperazine N1-Oxide |
CAS: |
1216684-15-9 |
Synonyms: |
N4-tert-Butoxycarbonyl-1-[2-(2-hydroxyethoxy)ethyl]piperazine N1-Oxide; tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-4-oxidopiperazin-4-ium-1-carboxylate; 4-(tert-Butoxycarbonyl)-1-(2-(2-hydroxyethoxy)ethyl)piperazine 1-oxide |
IUPAC Name: | tert-butyl 4-[2-(2-hydroxyethoxy)ethyl]-4-oxidopiperazin-4-ium-1-carboxylate |
Description: | Intermediate in the preparation of Quetiapine derivatives. |
Molecular Weight: | 290.36 |
Molecular Formula: | C13H26N2O5 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CC[N+](CC1)(CCOCCO)[O-] |
InChI: | InChI=1S/C13H26N2O5/c1-13(2,3)20-12(17)14-4-6-15(18,7-5-14)8-10-19-11-9-16/h16H,4-11H2,1-3H3 |
InChI Key: | MZRQVOCHSIBKFX-UHFFFAOYSA-N |
Solubility: | Methanol, Water |
Complexity: | 308 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 290.18417193 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 290.18417193 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 77.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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