2-(1-benzothiophen-2-yl)pyridin-4-ol

• ChemBase ID: 291039
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: Oc1cc(c2cc3ccccc3s2)ncc1
• Canonical SMILES: Oc1ccnc(c1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C13H9NOS/c15-10-5-6-14-11(8-10)13-7-9-3-1-2-4-12(9)16-13/h1-8H,(H,14,15)
• InChIKey: CYXFVXUFPBMCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)pyridin-4-ol
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)pyridin-4-ol
• Synonyms: 2-(Benzo[b]thiophen-2-yl)pyridin-4-ol

Database IDs

• CAS Number: 1261913-21-6
• PubChem SID: 180676570
• PubChem CID: 53229428

CALCULATED PROPERTIES

• Acid pKa: 10.351371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.357687
• LogD (pH = 7.4): 3.3573363
• Log P: 3.3578146
• Molar Refractivity: 63.7704 cm^3
• Polarizability: 27.235832 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%