ethyl 3-(piperazin-1-yl)propanoate

• ChemBase ID: 74378
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1CCN(CCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CCN1CCNCC1
• InChI: InChI=1S/C9H18N2O2/c1-2-13-9(12)3-6-11-7-4-10-5-8-11/h10H,2-8H2,1H3
• InChIKey: XCLNGVSHLDOGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(piperazin-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(piperazin-1-yl)propanoate
• Synonyms: 1-(3-Ethoxy-3-oxoprop-1-yl)piperazine; Ethyl 3-(piperazin-1-yl)propanoate

Database IDs

• CAS Number: 43032-38-8
• MDL Number: MFCD03410256
• PubChem SID: 162039297
• PubChem CID: 2736466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3086915
• LogD (pH = 7.4): -1.9757985
• Log P: -0.12806083
• Molar Refractivity: 51.0452 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-93°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant