2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 48722
• Molecular Formular: C8H18ClN3O2
• Molecular Mass: 223.70042
• Monoisotopic Mass: 223.10875451
• SMILES: N1(C(=O)CN)CCN(CC1)CCO.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CN.Cl
• InChI: InChI=1S/C8H17N3O2.ClH/c9-7-8(13)11-3-1-10(2-4-11)5-6-12;/h12H,1-7,9H2;1H
• InChIKey: IZZIHZAQLOWKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 2-Amino-1-[4-(2-hydroxyethyl)-1-piperazinyl]-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD06411637
• PubChem SID: 162053485
• PubChem CID: 53409013

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.1975346
• LogD (pH = 7.4): -3.260199
• Log P: -2.3500485
• Molar Refractivity: 49.9614 cm^3
• Polarizability: 19.64174 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false