2-(piperazin-1-ylmethyl)-1,3-benzothiazole

• ChemBase ID: 238064
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1c(sc2c1cccc2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H15N3S/c1-2-4-11-10(3-1)14-12(16-11)9-15-7-5-13-6-8-15/h1-4,13H,5-9H2
• InChIKey: DMMLNYGSUHAMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)-1,3-benzothiazole
• Synonyms: 2-(piperazin-1-ylmethyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD05664952
• PubChem SID: 164293974
• PubChem CID: 3856728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5292857
• LogD (pH = 7.4): -0.21480687
• Log P: 1.5921066
• Molar Refractivity: 65.7538 cm^3
• Polarizability: 27.174444 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%