piperidine-4-sulfonic acid

• ChemBase ID: 134043
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: C1CNCCC1S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)C1CCNCC1
• InChI: InChI=1S/C5H11NO3S/c7-10(8,9)5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9)
• InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-sulfonic acid
• IUPAC Traditional name: piperidine-4-sulfonic acid
• Synonyms: P4S; Piperidine-4-sulfonic acid

Database IDs

• CAS Number: 72450-62-5
• MDL Number: MFCD00055097
• PubChem SID: 162228320; 24278165
• PubChem CID: 4838

CALCULATED PROPERTIES

• Acid pKa: -0.9633525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.230679
• LogD (pH = 7.4): -2.2323666
• Log P: -2.2306626
• Molar Refractivity: 36.9355 cm^3
• Polarizability: 15.457749 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

DETAILS

Sigma Aldrich - P9159

Biochem/physiol Actions
GABAA receptor agonist.