ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate

• ChemBase ID: 43676
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(c1ccc(C(CN2CCN(C(=O)OCC)CC2)O)cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(c1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7,15,19H,3,8-12H2,1-2H3
• InChIKey: KLGYENIHJOWWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]-ethyl}tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-{2-hydroxy-2-[4-(methylsulphonyl)phenyl]ethyl}piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD08689707
• PubChem SID: 162048439
• PubChem CID: 18526140

CALCULATED PROPERTIES

• Acid pKa: 13.939082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.081511594
• LogD (pH = 7.4): 0.17342193
• Log P: 0.17472918
• Molar Refractivity: 91.2603 cm^3
• Polarizability: 36.24947 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%