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

• ChemBase ID: 262722
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(sc2c1cc(cc2)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(s2)C1CCNCC1
• InChI: InChI=1S/C13H16N2S/c1-9-2-3-12-11(8-9)15-13(16-12)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3
• InChIKey: ZZSWNCUBPWMLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-4-yl)-1,3-benzothiazole
• IUPAC Traditional name: 5-methyl-2-(piperidin-4-yl)-1,3-benzothiazole
• Synonyms: 5-methyl-2-(piperidin-4-yl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11636658
• PubChem SID: 164318632
• PubChem CID: 43305042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35715193
• LogD (pH = 7.4): 0.46418834
• Log P: 2.853536
• Molar Refractivity: 67.0422 cm^3
• Polarizability: 27.32956 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%