1-(1,1-dioxo-1λ6,2-benzothiazol-3-yl)piperidine-3-carboxylic acid

• ChemBase ID: 250430
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H14N2O4S/c16-13(17)9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)20(18,19)14-12/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)
• InChIKey: JUEIREKJZGKLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(1,1-dioxido-1,2-benzisothiazol-3-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07348737
• PubChem SID: 164306340
• PubChem CID: 16226765

CALCULATED PROPERTIES

• Acid pKa: 3.3940403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.286212
• LogD (pH = 7.4): -2.5763924
• Log P: 0.614959
• Molar Refractivity: 72.6707 cm^3
• Polarizability: 28.35059 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%