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

• ChemBase ID: 101046
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(CC(COc2ccccc2)O)CCNCC1
• Canonical SMILES: OC(CN1CCNCC1)COc1ccccc1
• InChI: InChI=1S/C13H20N2O2/c16-12(10-15-8-6-14-7-9-15)11-17-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2
• InChIKey: MWEXFYJNMHVCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40944-05-6
• MDL Number: MFCD00218466
• PubChem SID: 162087917
• PubChem CID: 2802152

CALCULATED PROPERTIES

• Acid pKa: 14.078938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4997792
• LogD (pH = 7.4): -1.1705863
• Log P: 0.66795576
• Molar Refractivity: 67.2582 cm^3
• Polarizability: 26.839657 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.919

Product Information

• Purity: 95%; 97%