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

• ChemBase ID: 57178
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1CN(CCN1C)C(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C10H20N2O2/c1-4-14-10(13)9(2)12-7-5-11(3)6-8-12/h9H,4-8H2,1-3H3
• InChIKey: LYCVPFCDPTXHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198079
• PubChem SID: 162061941
• PubChem CID: 45032962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6779569
• LogD (pH = 7.4): 0.04991306
• Log P: 0.5867386
• Molar Refractivity: 56.1344 cm^3
• Polarizability: 22.239014 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