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1200497-77-3 molecular structure
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3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid

ChemBase ID: 71039
Molecular Formular: C9H8ClNO4
Molecular Mass: 229.61712
Monoisotopic Mass: 229.01418542
SMILES and InChIs

SMILES:
c1(ncc(C(=O)OCC)cc1Cl)C(=O)O
Canonical SMILES:
CCOC(=O)c1cnc(c(c1)Cl)C(=O)O
InChI:
InChI=1S/C9H8ClNO4/c1-2-15-9(14)5-3-6(10)7(8(12)13)11-4-5/h3-4H,2H2,1H3,(H,12,13)
InChIKey:
ZPFBWRGNNLLCMD-UHFFFAOYSA-N

Cite this record

CBID:71039 http://www.chembase.cn/molecule-71039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid
IUPAC Traditional name
3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid
Synonyms
3-Chloro-5-(ethoxycarbonyl)-pyridine-2-carboxylic acid
3-chloro-5-(ethoxycarbonyl)pyridine-2-carboxylic acid
CAS Number
1200497-77-3
MDL Number
MFCD22373655
PubChem SID
162036745
PubChem CID
66545105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66545105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1542466  H Acceptors
H Donor LogD (pH = 5.5) -0.5997987 
LogD (pH = 7.4) -1.6969  Log P 1.7633362 
Molar Refractivity 52.364 cm3 Polarizability 20.129799 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
114 - 116°C expand Show data source
125 - 127 °C expand Show data source
125-127°C expand Show data source
Hydrophobicity(logP)
1.671 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
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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