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1111110-50-9 molecular structure
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4-(6-hydroxypyridin-2-yl)benzonitrile

ChemBase ID: 290923
Molecular Formular: C12H8N2O
Molecular Mass: 196.20472
Monoisotopic Mass: 196.06366289
SMILES and InChIs

SMILES:
N#Cc1ccc(c2nc(O)ccc2)cc1
Canonical SMILES:
N#Cc1ccc(cc1)c1cccc(n1)O
InChI:
InChI=1S/C12H8N2O/c13-8-9-4-6-10(7-5-9)11-2-1-3-12(15)14-11/h1-7H,(H,14,15)
InChIKey:
CFHFDLIQRSYELI-UHFFFAOYSA-N

Cite this record

CBID:290923 http://www.chembase.cn/molecule-290923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6-hydroxypyridin-2-yl)benzonitrile
IUPAC Traditional name
4-(6-hydroxypyridin-2-yl)benzonitrile
Synonyms
4-(6-Hydroxypyridin-2-yl)benzonitrile
CAS Number
1111110-50-9
PubChem SID
180676454
PubChem CID
53217518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230388 Please log in.
Data Source Data ID
PubChem 53217518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.391282  H Acceptors
H Donor LogD (pH = 5.5) 2.935559 
LogD (pH = 7.4) 2.9355927  Log P 2.9356375 
Molar Refractivity 56.6813 cm3 Polarizability 22.848799 Å3
Polar Surface Area 56.91 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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