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

• ChemBase ID: 48807
• Molecular Formular: C9H20ClN3O2
• Molecular Mass: 237.727
• Monoisotopic Mass: 237.12440458
• SMILES: N1(C(=O)CCN)CCN(CC1)CCO.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)CCO.Cl
• InChI: InChI=1S/C9H19N3O2.ClH/c10-2-1-9(14)12-5-3-11(4-6-12)7-8-13;/h13H,1-8,10H2;1H
• InChIKey: PEBDDHUCCAYCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one hydrochloride
• Synonyms: 3-Amino-1-[4-(2-hydroxyethyl)-1-piperazinyl]-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562057
• PubChem SID: 162053570
• PubChem CID: 53409664

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.44309
• LogD (pH = 7.4): -3.9392924
• Log P: -2.1130357
• Molar Refractivity: 54.6608 cm^3
• Polarizability: 21.475899 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false