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73112-09-1 molecular structure
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2-cyanopyridine-3-carboxylic acid

ChemBase ID: 810642
Molecular Formular: C7H4N2O2
Molecular Mass: 148.11886
Monoisotopic Mass: 148.02727738
SMILES and InChIs

SMILES:
n1c(c(ccc1)C(=O)O)C#N
Canonical SMILES:
N#Cc1ncccc1C(=O)O
InChI:
InChI=1S/C7H4N2O2/c8-4-6-5(7(10)11)2-1-3-9-6/h1-3H,(H,10,11)
InChIKey:
XKTPVUNCEFBYHP-UHFFFAOYSA-N

Cite this record

CBID:810642 http://www.chembase.cn/molecule-810642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyanopyridine-3-carboxylic acid
IUPAC Traditional name
2-cyanopyridine-3-carboxylic acid
Synonyms
2-CYANOPYRIDINE-3-CARBOXYLIC ACID
CAS Number
73112-09-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29359 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29359 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5910034  H Acceptors
H Donor LogD (pH = 5.5) -1.2491783 
LogD (pH = 7.4) -2.6911416  Log P 0.6551028 
Molar Refractivity 36.5069 cm3 Polarizability 13.663555 Å3
Polar Surface Area 73.98 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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