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1261913-21-6 molecular structure
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2-(1-benzothiophen-2-yl)pyridin-4-ol

ChemBase ID: 291039
Molecular Formular: C13H9NOS
Molecular Mass: 227.28166
Monoisotopic Mass: 227.04048491
SMILES and InChIs

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

Cite this record

CBID:291039 http://www.chembase.cn/molecule-291039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1261913-21-6
PubChem SID
180676570
PubChem CID
53229428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230631 Please log in.
Data Source Data ID
PubChem 53229428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.351371  H Acceptors
H Donor LogD (pH = 5.5) 3.357687 
LogD (pH = 7.4) 3.3573363  Log P 3.3578146 
Molar Refractivity 63.7704 cm3 Polarizability 27.235832 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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