1-(2-phenoxyethyl)piperazine

• ChemBase ID: 15792
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1cccc(c1)OCCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C12H18N2O/c1-2-4-12(5-3-1)15-11-10-14-8-6-13-7-9-14/h1-5,13H,6-11H2
• InChIKey: PTJSLCXRMMGRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)piperazine
• Synonyms: 1-(2-Phenoxyethyl)piperazine

Database IDs

• CAS Number: 13484-37-2
• MDL Number: MFCD00454314
• PubChem SID: 160979099
• PubChem CID: 233187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8762903
• LogD (pH = 7.4): -0.5450642
• Log P: 1.2982907
• Molar Refractivity: 61.2957 cm^3
• Polarizability: 24.393291 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.359

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%