1-{[(methoxycarbonyl)azanidyl]sulfonyl}-1-methylpiperidin-1-ium

• ChemBase ID: 144536
• Molecular Formular: C8H16N2O4S
• Molecular Mass: 236.28864
• Monoisotopic Mass: 236.083078
• SMILES: C[N+]1(CCCCC1)S(=O)(=O)[N-]C(=O)OC
• Canonical SMILES: COC(=O)[N-]S(=O)(=O)[N+]1(C)CCCCC1
• InChI: InChI=1S/C8H16N2O4S/c1-10(6-4-3-5-7-10)15(12,13)9-8(11)14-2/h3-7H2,1-2H3
• InChIKey: HUICDFPDKLNWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(methoxycarbonyl)azanidyl]sulfonyl}-1-methylpiperidin-1-ium
• IUPAC Traditional name: 1-[(methoxycarbonyl)azanidylsulfonyl]-1-methylpiperidin-1-ium
• Synonyms: N-Methyl-N-{[(methoxycarbonyl)amino]sulfonyl}piperidinium inner salt

Database IDs

• CAS Number: 1225185-00-1
• MDL Number: MFCD20264872
• PubChem SID: 162238748
• PubChem CID: 46223874

CALCULATED PROPERTIES

• Acid pKa: 1.1256933
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5683283
• LogD (pH = 7.4): -0.5683103
• Log P: -2.7253656
• Molar Refractivity: 55.8632 cm^3
• Polarizability: 22.142479 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H16N2O4S

DETAILS

Sigma Aldrich - 738697

Packaging
1 g in glass bottle
500 mg in glass bottle