4-[(tert-butoxy)carbonyl]-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate

• ChemBase ID: 163206
• Molecular Formular: C13H26N2O5
• Molecular Mass: 290.35594
• Monoisotopic Mass: 290.18417194
• SMILES: N1(CC[N+](CC1)(CCOCCO)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: OCCOCC[N+]1([O-])CCN(CC1)C(=O)OC(C)(C)C
• 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
• InChIKey: MZRQVOCHSIBKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• Synonyms: N4-tert-Butoxycarbonyl-1-[2-(2-hydroxyethoxy)ethyl]piperazine N1-Oxide

Database IDs

• PubChem SID: 162257341
• PubChem CID: 57368758

CALCULATED PROPERTIES

• Acid pKa: 15.12097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9240235
• LogD (pH = 7.4): -0.9240186
• Log P: -0.92401856
• Molar Refractivity: 75.1193 cm^3
• Polarizability: 28.925955 Å^3
• Polar Surface Area: 85.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water

DETAILS

Toronto Research Chemicals - B690360

Intermediate in the preparation of Quetiapine derivatives.