2-(1-benzothiophen-2-yl)pyridin-3-ol

• ChemBase ID: 291038
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: Oc1cccnc1c1cc2ccccc2s1
• Canonical SMILES: Oc1cccnc1c1cc2c(s1)cccc2
• InChI: InChI=1S/C13H9NOS/c15-10-5-3-7-14-13(10)12-8-9-4-1-2-6-11(9)16-12/h1-8,15H
• InChIKey: VNDYHYKUILJHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)pyridin-3-ol
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)pyridin-3-ol
• Synonyms: 2-(Benzo[b]thiophen-2-yl)pyridin-3-ol

Database IDs

• CAS Number: 1261973-39-0
• PubChem SID: 180676569
• PubChem CID: 53217896

CALCULATED PROPERTIES

• Acid pKa: 8.706689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.34844
• LogD (pH = 7.4): 3.3371632
• Log P: 3.3578146
• Molar Refractivity: 63.7704 cm^3
• Polarizability: 27.243473 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%