1-(1H-imidazole-4-sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 35069
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: S(=O)(=O)(c1nc[nH]c1)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c[nH]cn1
• InChI: InChI=1S/C9H13N3O4S/c13-9(14)7-2-1-3-12(5-7)17(15,16)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)(H,13,14)
• InChIKey: VHXSXLGCRWLSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-4-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazole-4-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-Imidazol-4-ylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 899703-25-4
• MDL Number: MFCD12027231
• PubChem SID: 160998376
• PubChem CID: 3450940

CALCULATED PROPERTIES

• Acid pKa: 3.6375816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.354994
• LogD (pH = 7.4): -3.670711
• Log P: -0.70512944
• Molar Refractivity: 59.5055 cm^3
• Polarizability: 23.467417 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false