ethyl 2-(4-methylpiperazin-1-yl)acetate

• ChemBase ID: 57176
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C1CN(CCN1C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)C
• InChI: InChI=1S/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3
• InChIKey: QETJQVJIERQYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methylpiperazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-methylpiperazin-1-yl)acetate
• Synonyms: Ethyl (4-methylpiperazin-1-yl)acetate

Database IDs

• CAS Number: 28920-67-4
• MDL Number: MFCD01755876
• PubChem SID: 162061939
• PubChem CID: 206939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2457705
• LogD (pH = 7.4): -0.5181441
• Log P: 0.017974364
• Molar Refractivity: 51.6405 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%