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

• ChemBase ID: 48750
• Molecular Formular: C9H20ClN3O2
• Molecular Mass: 237.727
• Monoisotopic Mass: 237.12440458
• SMILES: N1(C(=O)C(N)C)CCN(CC1)CCO.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C(N)C.Cl
• InChI: InChI=1S/C9H19N3O2.ClH/c1-8(10)9(14)12-4-2-11(3-5-12)6-7-13;/h8,13H,2-7,10H2,1H3;1H
• InChIKey: CYVCHYXKZHSEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562012
• PubChem SID: 162053513
• PubChem CID: 53409014

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.6866775
• LogD (pH = 7.4): -2.8864496
• Log P: -1.7812842
• Molar Refractivity: 54.4553 cm^3
• Polarizability: 21.475899 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