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

• ChemBase ID: 71924
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc2c(s1)cccc2)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H14N2O2S/c16-12(17)10-6-3-4-8-15(10)13-14-9-5-1-2-7-11(9)18-13/h1-2,5,7,10H,3-4,6,8H2,(H,16,17)
• InChIKey: WVQBCPKMRCVDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
• Synonyms: 1-(1,3-Benzothiazol-2-yl)piperidine-2-carboxylic acid

Database IDs

• PubChem SID: 162103937
• PubChem CID: 16792252

CALCULATED PROPERTIES

• Acid pKa: 4.561775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4492848
• LogD (pH = 7.4): 0.67750627
• Log P: 3.4460714
• Molar Refractivity: 69.0025 cm^3
• Polarizability: 27.58471 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT