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

• ChemBase ID: 118263
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc2c(s1)cc(cc2)O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2c(s1)cc(cc2)O
• InChI: InChI=1S/C13H17N3OS/c1-2-15-5-7-16(8-6-15)13-14-11-4-3-10(17)9-12(11)18-13/h3-4,9,17H,2,5-8H2,1H3
• InChIKey: LEDUOMAPYVIQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987042
• PubChem SID: 162089522
• PubChem CID: 33680222

CALCULATED PROPERTIES

• Acid pKa: 9.256422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.663505
• LogD (pH = 7.4): 2.3510923
• Log P: 2.6195874
• Molar Refractivity: 73.8102 cm^3
• Polarizability: 29.191708 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.831

Product Information

• Purity: 95+%