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131747-56-3 molecular structure
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3-(hydroxymethyl)pyridine-2-carbonitrile

ChemBase ID: 810557
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
n1c(c(ccc1)CO)C#N
Canonical SMILES:
OCc1cccnc1C#N
InChI:
InChI=1S/C7H6N2O/c8-4-7-6(5-10)2-1-3-9-7/h1-3,10H,5H2
InChIKey:
HPSFXGJWKADMPK-UHFFFAOYSA-N

Cite this record

CBID:810557 http://www.chembase.cn/molecule-810557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hydroxymethyl)pyridine-2-carbonitrile
IUPAC Traditional name
3-(hydroxymethyl)pyridine-2-carbonitrile
Synonyms
3-(HYDROXYMETHYL)-2-PYRIDINECARBONITRILE
CAS Number
131747-56-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29248 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29248 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.364317  H Acceptors
H Donor LogD (pH = 5.5) 0.23016329 
LogD (pH = 7.4) 0.23017  Log P 0.23017013 
Molar Refractivity 36.0666 cm3 Polarizability 13.729086 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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