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

• ChemBase ID: 234520
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S1(=O)(=O)N=C(N2C(C(=O)O)CCCC2)c2c1cccc2
• Canonical SMILES: OC(=O)C1CCCCN1C1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H14N2O4S/c16-13(17)10-6-3-4-8-15(10)12-9-5-1-2-7-11(9)20(18,19)14-12/h1-2,5,7,10H,3-4,6,8H2,(H,16,17)
• InChIKey: PRAVGNKJPPWTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660727
• PubChem SID: 164290430
• PubChem CID: 3853975

CALCULATED PROPERTIES

• Acid pKa: 3.1901104
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1749951
• LogD (pH = 7.4): -2.3069115
• Log P: 0.8639653
• Molar Refractivity: 72.4147 cm^3
• Polarizability: 28.350489 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%