2-(pyrrolidin-1-yl)-1,3-benzothiazol-6-ol

• ChemBase ID: 118264
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(nc2c(s1)cc(cc2)O)N1CCCC1
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)N1CCCC1
• InChI: InChI=1S/C11H12N2OS/c14-8-3-4-9-10(7-8)15-11(12-9)13-5-1-2-6-13/h3-4,7,14H,1-2,5-6H2
• InChIKey: NLAXJTDBIXYYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987043
• PubChem SID: 162089782
• PubChem CID: 33680226

CALCULATED PROPERTIES

• Acid pKa: 9.245441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.007064
• LogD (pH = 7.4): 3.0018718
• Log P: 3.0079978
• Molar Refractivity: 60.5525 cm^3
• Polarizability: 23.980629 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.497

Product Information

• Purity: 95+%