ethyl 1-methanesulfonylpiperidine-4-carboxylate

• ChemBase ID: 42740
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C9H17NO4S/c1-3-14-9(11)8-4-6-10(7-5-8)15(2,12)13/h8H,3-7H2,1-2H3
• InChIKey: ZEISHOJDDIABID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methanesulfonylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-methanesulfonylpiperidine-4-carboxylate
• Synonyms: Ethyl 1-(methylsulfonyl)-4-piperidinecarboxylate; Ethyl 1-(methylsulphonyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 217487-18-8
• MDL Number: MFCD00115615
• PubChem SID: 162047503
• PubChem CID: 669104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5120847
• LogD (pH = 7.4): -0.5120847
• Log P: -0.5120847
• Molar Refractivity: 55.7599 cm^3
• Polarizability: 22.76045 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

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

Product Information

• Purity: >95%