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

• ChemBase ID: 17703
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(nsc2c1cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
• InChIKey: KRDOFMHJLWKXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1,2-benzothiazole
• IUPAC Traditional name: 3-(piperazin-1-yl)-1,2-benzothiazole
• Synonyms: 3-Piperazin-1-yl-benzo[d]isothiazole; 3-(piperazin-1-yl)benzo[d]isothiazole; 3-Piperazin-1-yl-benzo[d]isothiazole; 3-(1-Piperazinyl)-1,2-benzisothiazole; 3-(Piperazin-1-yl)benzoisothiazole; N-(3-Benzisothiazolyl)piperazine; 1-(1,2-Benzisothiazol-3-yl)piperazine; 3-(1-Piperazinyl)-1,2-benzisothiazole

Database IDs

• CAS Number: 87691-87-0; 144010-02-6
• MDL Number: MFCD04117970
• Beilstein Number: 4253627
• PubChem SID: 160981010
• PubChem CID: 2772144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7215332
• LogD (pH = 7.4): 0.8770758
• Log P: 2.2050152
• Molar Refractivity: 63.7308 cm^3
• Polarizability: 24.920584 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 86-91°C; 90-92°C
• Boiling Point: 320°C
• Density: 1.256

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 728519

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - P480600

A reagent used to synthesize Ziprasidione

REFERENCES

• Prakash, C., et al.: Brit. J. Clin. Pharmacol., 49, 35S (2000)
• Orjales, A., et al.: J. Med. Chem., 46, 5512 (2000)
• Graham, J., et al.: Bioorg. Med. Chem. Lett., 18, 489 (2000)