2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 44611
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc2c(s1)cccc2)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H17N3OS/c17-10-9-15-5-7-16(8-6-15)13-14-11-3-1-2-4-12(11)18-13/h1-4,17H,5-10H2
• InChIKey: KQZHIBRCDRYHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(1,3-Benzothiazol-2-yl)piperazino]-1-ethanol

Database IDs

• MDL Number: MFCD09382882
• PubChem SID: 162049374
• PubChem CID: 17471775

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37449902
• LogD (pH = 7.4): 1.8558228
• Log P: 2.0627832
• Molar Refractivity: 73.373 cm^3
• Polarizability: 29.213366 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 104 °C; 103-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%