1-[2-(4-methoxyphenoxy)ethyl]piperazine

• ChemBase ID: 17507
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c1(ccc(cc1)OC)OCCN1CCNCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCNCC1
• InChI: InChI=1S/C13H20N2O2/c1-16-12-2-4-13(5-3-12)17-11-10-15-8-6-14-7-9-15/h2-5,14H,6-11H2,1H3
• InChIKey: INMYWZOQVJWBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-methoxyphenoxy)ethyl]piperazine
• Synonyms: 1-[2-(4-methoxyphenoxy)ethyl]piperazine; 1-[2-(4-Methoxy-phenoxy)-ethyl]-piperazine; 1-(2-(4-methoxyphenoxy)ethyl)piperazine

Database IDs

• CAS Number: 117132-44-2
• MDL Number: MFCD03231419
• PubChem SID: 160980814
• PubChem CID: 2060058

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.025225
• LogD (pH = 7.4): -0.6966227
• Log P: 1.1406194
• Molar Refractivity: 67.7589 cm^3
• Polarizability: 26.89533 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 1.864

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%