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

• ChemBase ID: 258195
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc2c(s1)cccc2)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H14N2O2S/c16-12(17)9-4-3-7-15(8-9)13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)
• InChIKey: ZGKSEYKEPXUKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728032
• PubChem SID: 164314105
• PubChem CID: 16781334

CALCULATED PROPERTIES

• Acid pKa: 4.7773247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3286715
• LogD (pH = 7.4): 0.5540395
• Log P: 3.1347837
• Molar Refractivity: 69.2585 cm^3
• Polarizability: 27.584421 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%