1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 18708
• Molecular Formular: C11H16N2O5S
• Molecular Mass: 288.32014
• Monoisotopic Mass: 288.07799262
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C11H16N2O5S/c1-7-10(8(2)18-12-7)19(16,17)13-5-3-9(4-6-13)11(14)15/h9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: KSOBUALYXXFMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,5-Dimethyl-isoxazole-4-sulfonyl)-piperidine-4-carboxylic acid; 1-[(3,5-Dimethylisoxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 697258-72-3
• MDL Number: MFCD07343993
• PubChem SID: 160982015
• PubChem CID: 6486599

CALCULATED PROPERTIES

• Acid pKa: 3.7896461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9171637
• LogD (pH = 7.4): -3.471975
• Log P: -0.20478375
• Molar Refractivity: 67.5744 cm^3
• Polarizability: 26.185644 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Partition Coefficient: 0.283
• Hydrophobicity(logP): -0.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%