ethyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

• ChemBase ID: 91269
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: N1(CCN(CCO)CC1)C(=O)OCC
• Canonical SMILES: OCCN1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C9H18N2O3/c1-2-14-9(13)11-5-3-10(4-6-11)7-8-12/h12H,2-8H2,1H3
• InChIKey: MHBJYKMWVCDLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
• Synonyms: Ethyl 4-(2-hydroxyethyl)piperazine-1-carboxylate 97%

Database IDs

• CAS Number: 14000-66-9
• MDL Number: MFCD00191218
• PubChem SID: 162077973
• PubChem CID: 228934

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6883025
• LogD (pH = 7.4): -0.53133714
• Log P: -0.44981954
• Molar Refractivity: 52.9739 cm^3
• Polarizability: 20.672314 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-117°C

Safety Information

• Storage Warning: Irritant