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1346691-53-9 molecular structure
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2-[5-(hydroxymethyl)pyridin-3-yl]benzonitrile

ChemBase ID: 796523
Molecular Formular: C13H10N2O
Molecular Mass: 210.2313
Monoisotopic Mass: 210.07931295
SMILES and InChIs

SMILES:
c1(c(cccc1)c1cncc(c1)CO)C#N
Canonical SMILES:
OCc1cncc(c1)c1ccccc1C#N
InChI:
InChI=1S/C13H10N2O/c14-6-11-3-1-2-4-13(11)12-5-10(9-16)7-15-8-12/h1-5,7-8,16H,9H2
InChIKey:
FIECQRFDEBBALP-UHFFFAOYSA-N

Cite this record

CBID:796523 http://www.chembase.cn/molecule-796523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(hydroxymethyl)pyridin-3-yl]benzonitrile
IUPAC Traditional name
2-[5-(hydroxymethyl)pyridin-3-yl]benzonitrile
Synonyms
2-(5-(HydroxyMethyl)pyridin-3-yl)benzonitrile
CAS Number
1346691-53-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3195 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3195 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6336565  H Acceptors
H Donor LogD (pH = 5.5) 1.4718529 
LogD (pH = 7.4) 1.4912902  Log P 1.4915452 
Molar Refractivity 61.5748 cm3 Polarizability 24.703611 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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