2-(piperidin-2-yl)-1,3-benzothiazole

• ChemBase ID: 114881
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(nc2c(s1)cccc2)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2S/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h1-2,5,7,10,13H,3-4,6,8H2
• InChIKey: QXJHTXUNRZNJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperidin-2-yl)-1,3-benzothiazole
• Synonyms: 2-Piperidin-2-yl-benzothiazole; 2-piperidin-2-yl-1,3-benzothiazole

Database IDs

• CAS Number: 51785-22-9
• MDL Number: MFCD05190089
• PubChem SID: 162099949
• PubChem CID: 3327259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16992055
• LogD (pH = 7.4): 1.8925376
• Log P: 2.8073094
• Molar Refractivity: 61.591 cm^3
• Polarizability: 25.653196 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Partition Coefficient: 2.569
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%; 95+%