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821791-59-7 molecular structure
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4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

ChemBase ID: 66031
Molecular Formular: C7H6ClNO3
Molecular Mass: 187.58044
Monoisotopic Mass: 187.00362074
SMILES and InChIs

SMILES:
c1(cn(c(=O)cc1Cl)C)C(=O)O
Canonical SMILES:
OC(=O)c1cn(C)c(=O)cc1Cl
InChI:
InChI=1S/C7H6ClNO3/c1-9-3-4(7(11)12)5(8)2-6(9)10/h2-3H,1H3,(H,11,12)
InChIKey:
FDQXWTFEDBWPHE-UHFFFAOYSA-N

Cite this record

CBID:66031 http://www.chembase.cn/molecule-66031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
4-chloro-1-methyl-6-oxopyridine-3-carboxylic acid
Synonyms
4-Chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CAS Number
821791-59-7
MDL Number
MFCD20640473
PubChem SID
162031770
PubChem CID
11665533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11665533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1269488  H Acceptors
H Donor LogD (pH = 5.5) -2.161414 
LogD (pH = 7.4) -3.2732458  Log P 0.18418828 
Molar Refractivity 43.6574 cm3 Polarizability 16.150223 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
247 - 249 °C expand Show data source
247-249°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
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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