1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate

• ChemBase ID: 170526
• Molecular Formular: C8H18N2O3
• Molecular Mass: 190.24012
• Monoisotopic Mass: 190.13174245
• SMILES: N1CC[N+](CC1)(CCOCCO)[O-]
• Canonical SMILES: OCCOCC[N+]1([O-])CCNCC1
• InChI: InChI=1S/C8H18N2O3/c11-6-8-13-7-5-10(12)3-1-9-2-4-10/h9,11H,1-8H2
• InChIKey: BWQGZJDDHVVTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• IUPAC Traditional name: 1-[2-(2-hydroxyethoxy)ethyl]piperazin-1-ium-1-olate
• Synonyms: 1-[2-(2-Hydroxyethoxy)ethyl]piperazine N1-Oxide

Database IDs

• PubChem SID: 164226436
• PubChem CID: 57368759

CALCULATED PROPERTIES

• Acid pKa: 15.12097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6793184
• LogD (pH = 7.4): -2.9450696
• Log P: -2.2072115
• Molar Refractivity: 50.1242 cm^3
• Polarizability: 19.289846 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water

DETAILS

Toronto Research Chemicals - H941920

Intermediate in the preparation of Quetiapine derivatives.