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824-40-8 molecular structure
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2-carboxypyridin-1-ium-1-olate

ChemBase ID: 104524
Molecular Formular: C6H5NO3
Molecular Mass: 139.1088
Monoisotopic Mass: 139.02694303
SMILES and InChIs

SMILES:
OC(=O)c1[n+]([O-])cccc1
Canonical SMILES:
OC(=O)c1cccc[n+]1[O-]
InChI:
InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
InChIKey:
FHYMLBVGNFVFBT-UHFFFAOYSA-N

Cite this record

CBID:104524 http://www.chembase.cn/molecule-104524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-carboxypyridin-1-ium-1-olate
IUPAC Traditional name
2-carboxypyridin-1-ium-1-olate
Synonyms
Picolinic acid N-oxide
PICOLINIC ACID N-OXIDE
皮考林羧酸N-氧化物
CAS Number
824-40-8
EC Number
212-528-0
MDL Number
MFCD00006198
PubChem SID
162092239
24898524
PubChem CID
69986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.6530097  H Acceptors
H Donor LogD (pH = 5.5) -3.9383254 
LogD (pH = 7.4) -3.938873  Log P -1.6362598 
Molar Refractivity 34.6928 cm3 Polarizability 12.338837 Å3
Polar Surface Area 62.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162 °C (dec.)(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H5NO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P43009 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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