2-(4-ethylpiperazin-1-yl)ethan-1-ol

• ChemBase ID: 236375
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCN(CC1)CCO)CC
• Canonical SMILES: OCCN1CCN(CC1)CC
• InChI: InChI=1S/C8H18N2O/c1-2-9-3-5-10(6-4-9)7-8-11/h11H,2-8H2,1H3
• InChIKey: HYSZWUPCSXTPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)ethanol
• Synonyms: 2-(4-ethylpiperazin-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11613831
• PubChem SID: 164292285
• PubChem CID: 18985154

CALCULATED PROPERTIES

• Acid pKa: 15.593099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2244923
• LogD (pH = 7.4): -1.4845608
• Log P: -0.296005
• Molar Refractivity: 47.0791 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.769

Product Information

• Purity: 95%