1-ethoxy-3-(piperazin-1-yl)propan-2-ol

• ChemBase ID: 271408
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: N1(CC(O)COCC)CCNCC1
• Canonical SMILES: CCOCC(CN1CCNCC1)O
• InChI: InChI=1S/C9H20N2O2/c1-2-13-8-9(12)7-11-5-3-10-4-6-11/h9-10,12H,2-8H2,1H3
• InChIKey: FKRHIKHPLLIOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-(piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-ethoxy-3-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-ethoxy-3-(piperazin-1-yl)propan-2-ol

Database IDs

• MDL Number: MFCD19597916
• PubChem SID: 164327318
• PubChem CID: 53237328

CALCULATED PROPERTIES

• Acid pKa: 14.098104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.891638
• LogD (pH = 7.4): -2.5474133
• Log P: -0.6662614
• Molar Refractivity: 52.4981 cm^3
• Polarizability: 20.944958 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.486

Product Information

• Purity: 95%