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

• ChemBase ID: 48865
• Molecular Formular: C10H22ClN3O2
• Molecular Mass: 251.75358
• Monoisotopic Mass: 251.14005464
• SMILES: C(=O)(N1CCN(CC1)CCO)C(N)(C)C.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C10H21N3O2.ClH/c1-10(2,11)9(15)13-5-3-12(4-6-13)7-8-14;/h14H,3-8,11H2,1-2H3;1H
• InChIKey: WWDVVPIDQSZTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562114
• PubChem SID: 162053628
• PubChem CID: 53409015

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.295011
• LogD (pH = 7.4): -2.670735
• Log P: -1.3485184
• Molar Refractivity: 59.1686 cm^3
• Polarizability: 23.311802 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