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

• ChemBase ID: 10906
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(nc2c(s1)cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
• InChIKey: LLQMZXMBCQNMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 2-Piperazin-1-yl-1,3-benzothiazole; 2-Piperazin-1-ylbenzothiazole; 2-Piperazin-1-yl-1,3-benzothiazole; 2-Piperazin-1-yl-benzothiazole

Database IDs

• CAS Number: 55745-83-0
• MDL Number: MFCD01417996
• PubChem SID: 160974213
• PubChem CID: 592122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5341361
• LogD (pH = 7.4): 1.0818621
• Log P: 2.3698373
• Molar Refractivity: 61.786 cm^3
• Polarizability: 24.91878 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.493
• Hydrophobicity(logP): 1.611

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H13N3S

DETAILS

Sigma Aldrich - CBR00089

Other Notes
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Legal Information
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