1-(1,1-dioxo-1λ6,2-benzothiazol-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 244824
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H14N2O4S/c16-13(17)9-5-7-15(8-6-9)12-10-3-1-2-4-11(10)20(18,19)14-12/h1-4,9H,5-8H2,(H,16,17)
• InChIKey: DRUVWNTUHMUGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,1-dioxido-1,2-benzisothiazol-3-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06380386
• PubChem SID: 164300734
• PubChem CID: 2468227

CALCULATED PROPERTIES

• Acid pKa: 3.3597264
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4776224
• LogD (pH = 7.4): -2.740876
• Log P: 0.44661385
• Molar Refractivity: 72.8247 cm^3
• Polarizability: 28.350595 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.131

Product Information

• Purity: 95%