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65184-39-6 molecular structure
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5-acetylpyridine-2-carboxylic acid

ChemBase ID: 51125
Molecular Formular: C8H7NO3
Molecular Mass: 165.14608
Monoisotopic Mass: 165.04259309
SMILES and InChIs

SMILES:
n1c(C(=O)O)ccc(C(=O)C)c1
Canonical SMILES:
CC(=O)c1ccc(nc1)C(=O)O
InChI:
InChI=1S/C8H7NO3/c1-5(10)6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,11,12)
InChIKey:
FENIZGCXHPVGFG-UHFFFAOYSA-N

Cite this record

CBID:51125 http://www.chembase.cn/molecule-51125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetylpyridine-2-carboxylic acid
IUPAC Traditional name
5-acetylpyridine-2-carboxylic acid
Synonyms
5-Acetyl-2-pyridinecarboxylic acid
CAS Number
65184-39-6
MDL Number
MFCD10697704
PubChem SID
162055888
PubChem CID
20437979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20437979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.7959174  H Acceptors
H Donor LogD (pH = 5.5) -1.5699686 
LogD (pH = 7.4) -2.9909642  Log P 0.35665414 
Molar Refractivity 41.1881 cm3 Polarizability 15.568487 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
179 (dec) °C expand Show data source
179°C(dec) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
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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