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

• ChemBase ID: 91270
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: N1(CCN(CC1)CC(C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(O)C
• InChI: InChI=1S/C10H20N2O3/c1-3-15-10(14)12-6-4-11(5-7-12)8-9(2)13/h9,13H,3-8H2,1-2H3
• InChIKey: CGTNLOJURSDQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00191219
• PubChem SID: 162077974
• PubChem CID: 2736436

CALCULATED PROPERTIES

• Acid pKa: 15.287503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5617856
• LogD (pH = 7.4): -0.1845569
• Log P: -0.033244513
• Molar Refractivity: 57.3927 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-121°C

Safety Information

• Storage Warning: Irritant