2-(piperidin-4-yl)-1,3-benzothiazole

• ChemBase ID: 24610
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(sc2c1cccc2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2S/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2
• InChIKey: CYASANLJWAJEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperidin-4-yl)-1,3-benzothiazole
• Synonyms: 2-piperidin-4-yl-1,3-benzothiazole; 2-(piperidin-4-yl)benzo[d]thiazole; 2-(4-Piperidinyl)-1,3-benzothiazole; 2-Piperidin-4-yl-benzothiazole

Database IDs

• CAS Number: 51784-73-7; 51784-73-7
• MDL Number: MFCD01815501
• PubChem SID: 160987917
• PubChem CID: 1477439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8697961
• LogD (pH = 7.4): -0.047563817
• Log P: 2.3401144
• Molar Refractivity: 62.001 cm^3
• Polarizability: 25.565914 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 98 - 102 °C
• Partition Coefficient: 1.951
• Hydrophobicity(logP): 2.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%