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284487-61-2 molecular structure
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(2H4)pyridine-2-carboxylic acid

ChemBase ID: 134913
Molecular Formular: C6H5NO2
Molecular Mass: 123.1094
Monoisotopic Mass: 123.03202841
SMILES and InChIs

SMILES:
c1ccnc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1ccccn1
InChI:
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
InChIKey:
SIOXPEMLGUPBBT-UHFFFAOYSA-N

Cite this record

CBID:134913 http://www.chembase.cn/molecule-134913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)pyridine-2-carboxylic acid
IUPAC Traditional name
(2H4)pyridine-2-carboxylic acid
Synonyms
2-Pyridine-d4-carboxylic acid
2-Picolinic-d4 acid
2-吡啶甲酸-d4
皮考林酸-d4
CAS Number
284487-61-2
MDL Number
MFCD00145121
PubChem SID
162229189
PubChem CID
71308975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
615757 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.99192774  H Acceptors
H Donor LogD (pH = 5.5) -0.95603275 
LogD (pH = 7.4) -2.3328586  Log P -0.6724588 
Molar Refractivity 30.7853 cm3 Polarizability 11.822332 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-142 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 127.06 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6D4HNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 615757 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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