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83012-15-1 molecular structure
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2-hydroxy-2-(pyridin-2-yl)acetonitrile

ChemBase ID: 799198
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
C(C#N)(c1ncccc1)O
Canonical SMILES:
N#CC(c1ccccn1)O
InChI:
InChI=1S/C7H6N2O/c8-5-7(10)6-3-1-2-4-9-6/h1-4,7,10H
InChIKey:
QUNRUINSQUUCSU-UHFFFAOYSA-N

Cite this record

CBID:799198 http://www.chembase.cn/molecule-799198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-2-(pyridin-2-yl)acetonitrile
IUPAC Traditional name
2-hydroxy-2-(pyridin-2-yl)acetonitrile
Synonyms
2-hydroxy-2-(pyridin-2-yl)acetonitrile
CAS Number
83012-15-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13472 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13472 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.065834  H Acceptors
H Donor LogD (pH = 5.5) 0.102294445 
LogD (pH = 7.4) 0.12161349  Log P 0.12196241 
Molar Refractivity 35.1542 cm3 Polarizability 13.578841 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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