Home > Compound List > Compound details
122637-39-2 molecular structure
click picture or here to close

6-acetylpyridine-2-carboxylic acid

ChemBase ID: 50773
Molecular Formular: C8H7NO3
Molecular Mass: 165.14608
Monoisotopic Mass: 165.04259309
SMILES and InChIs

SMILES:
n1c(C(=O)O)cccc1C(=O)C
Canonical SMILES:
CC(=O)c1cccc(n1)C(=O)O
InChI:
InChI=1S/C8H7NO3/c1-5(10)6-3-2-4-7(9-6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey:
SMFINMWLJMPOES-UHFFFAOYSA-N

Cite this record

CBID:50773 http://www.chembase.cn/molecule-50773.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-acetylpyridine-2-carboxylic acid
IUPAC Traditional name
6-acetylpyridine-2-carboxylic acid
Synonyms
6-Acetylpicolinic acid
6-Acetylpyridine-2-carboxylic acid
6-Acetylpyridine-2-carboxylic acid
6-Acetyl-2-pyridinecarboxylic acid
6-Acetylpicolinic acid
CAS Number
122637-39-2
MDL Number
MFCD09800364
PubChem SID
162055536
PubChem CID
15206504

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7208605  H Acceptors
H Donor LogD (pH = 5.5) -1.1568911 
LogD (pH = 7.4) -2.6013806  Log P 0.7425045 
Molar Refractivity 40.8161 cm3 Polarizability 15.572515 Å3
Polar Surface Area 67.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137 - 139 °C expand Show data source
137°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle