1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 31281
• Molecular Formular: C10H15N3O4S
• Molecular Mass: 273.3088
• Monoisotopic Mass: 273.07832698
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C10H15N3O4S/c1-12-7-9(5-11-12)18(16,17)13-4-2-3-8(6-13)10(14)15/h5,7-8H,2-4,6H2,1H3,(H,14,15)
• InChIKey: LZAOQDXYLIICDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1-methyl-1H-pyrazole-4-sulfonyl)piperidine-3-carboxylic acid; 1-(1-Methyl-1H-pyrazole-4-sulfonyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04969888
• PubChem SID: 160994588
• PubChem CID: 6485339

CALCULATED PROPERTIES

• Acid pKa: 3.3950546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4093807
• LogD (pH = 7.4): -3.7208056
• Log P: -0.31649312
• Molar Refractivity: 75.1406 cm^3
• Polarizability: 25.198277 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%