6-(1-benzothiophen-2-yl)pyridin-2-ol

• ChemBase ID: 291041
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: Oc1nc(c2cc3ccccc3s2)ccc1
• Canonical SMILES: Oc1cccc(n1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C13H9NOS/c15-13-7-3-5-10(14-13)12-8-9-4-1-2-6-11(9)16-12/h1-8H,(H,14,15)
• InChIKey: FGLOSMCLGCAROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-yl)pyridin-2-ol
• IUPAC Traditional name: 6-(1-benzothiophen-2-yl)pyridin-2-ol
• Synonyms: 6-(Benzo[b]thiophen-2-yl)pyridin-2-ol

Database IDs

• CAS Number: 1111105-57-7
• PubChem SID: 180676572
• PubChem CID: 53217900

CALCULATED PROPERTIES

• Acid pKa: 11.538742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9522657
• LogD (pH = 7.4): 3.952241
• Log P: 3.9522722
• Molar Refractivity: 64.0839 cm^3
• Polarizability: 27.241796 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%