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212755-80-1 molecular structure
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6-(1,3-dioxopropan-2-yl)pyridine-2-carboxylic acid

ChemBase ID: 10193
Molecular Formular: C9H7NO4
Molecular Mass: 193.15618
Monoisotopic Mass: 193.03750771
SMILES and InChIs

SMILES:
c1c(nc(cc1)C(=O)O)C(C=O)C=O
Canonical SMILES:
O=CC(c1cccc(n1)C(=O)O)C=O
InChI:
InChI=1S/C9H7NO4/c11-4-6(5-12)7-2-1-3-8(10-7)9(13)14/h1-6H,(H,13,14)
InChIKey:
WVLIQUPRRVSTGK-UHFFFAOYSA-N

Cite this record

CBID:10193 http://www.chembase.cn/molecule-10193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(1,3-dioxopropan-2-yl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-(1,3-dioxopropan-2-yl)pyridine-2-carboxylic acid
Synonyms
2-(2-Carboxypyridin-6-yl)malondialdehyde
2-(2-Hydroxycarbonyl-6-pyridyl)malondialdehyde
CAS Number
212755-80-1
MDL Number
MFCD00216531
PubChem SID
160973500
PubChem CID
2735204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -7.8427024  H Acceptors
H Donor LogD (pH = 5.5) -5.1265907 
LogD (pH = 7.4) -5.1266336  Log P -4.8866253 
Molar Refractivity 46.1618 cm3 Polarizability 17.55198 Å3
Polar Surface Area 84.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
280°C(dec) expand Show data source
280(dec.)°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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