2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-ol

• ChemBase ID: 118261
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(nc2c(s1)cc(cc2)O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H17N3OS/c21-14-6-7-15-16(12-14)22-17(18-15)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12,21H,8-11H2
• InChIKey: MOKROYJIARBFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-ol
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-ol
• Synonyms: 2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-ol

Database IDs

• MDL Number: MFCD11987040
• PubChem SID: 162090046
• PubChem CID: 33680213

CALCULATED PROPERTIES

• Acid pKa: 9.245287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3379354
• LogD (pH = 7.4): 4.3342924
• Log P: 4.3404403
• Molar Refractivity: 89.5601 cm^3
• Polarizability: 34.72185 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.144

Product Information

• Purity: 95+%