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MFCD14581661 molecular structure
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5-chloro-6-(ethoxycarbonyl)pyridine-3-carboxylic acid

ChemBase ID: 50769
Molecular Formular: C9H8ClNO4
Molecular Mass: 229.61712
Monoisotopic Mass: 229.01418542
SMILES and InChIs

SMILES:
c1(ncc(C(=O)O)cc1Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ncc(cc1Cl)C(=O)O
InChI:
InChI=1S/C9H8ClNO4/c1-2-15-9(14)7-6(10)3-5(4-11-7)8(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKey:
UDGFFHKENYPIQD-UHFFFAOYSA-N

Cite this record

CBID:50769 http://www.chembase.cn/molecule-50769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-(ethoxycarbonyl)pyridine-3-carboxylic acid
IUPAC Traditional name
5-chloro-6-(ethoxycarbonyl)pyridine-3-carboxylic acid
Synonyms
5-Chloro-6-(ethoxycarbonyl)nicotinic acid
MDL Number
MFCD14581661
PubChem SID
162055532
PubChem CID
45588059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6577346  H Acceptors
H Donor LogD (pH = 5.5) -0.27633074 
LogD (pH = 7.4) -1.7586874  Log P 1.5633363 
Molar Refractivity 52.364 cm3 Polarizability 20.129934 Å3
Polar Surface Area 76.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 189 °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
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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