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

• ChemBase ID: 265221
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: c1(S(=O)(=O)N2CCC(C(=O)O)CC2)nc(n(c1)C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C11H17N3O4S/c1-8-12-10(7-13(8)2)19(17,18)14-5-3-9(4-6-14)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: GLQFVIHELXKZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,2-dimethylimidazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,2-dimethyl-1H-imidazole-4-sulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14281330
• PubChem SID: 164321131
• PubChem CID: 44122016

CALCULATED PROPERTIES

• Acid pKa: 3.0257068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.271129
• LogD (pH = 7.4): -3.5053644
• Log P: -0.7528177
• Molar Refractivity: 68.9969 cm^3
• Polarizability: 26.953665 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): -0.671

Product Information

• Purity: 95%