1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 118635
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1CCN(CC1)CCO)C(C)(C)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)10(15)13-6-4-12(5-7-13)8-9-14/h14H,4-9H2,1-3H3
• InChIKey: XIGIUVUQYJHBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]ethanol hydrochloride

Database IDs

• MDL Number: MFCD07362917
• PubChem SID: 162099114
• PubChem CID: 2995934

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8215142
• LogD (pH = 7.4): 0.29969403
• Log P: 0.3736178
• Molar Refractivity: 60.3041 cm^3
• Polarizability: 23.620394 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.866

Product Information

• Purity: 95+%
• Salt Data: HCl