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68359-07-9 molecular structure
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5-chloro-2-ethoxypyridine-3-carboxylic acid

ChemBase ID: 31467
Molecular Formular: C8H8ClNO3
Molecular Mass: 201.60702
Monoisotopic Mass: 201.0192708
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Cl)OCC)C(=O)O
Canonical SMILES:
CCOc1ncc(cc1C(=O)O)Cl
InChI:
InChI=1S/C8H8ClNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
InChIKey:
DTIBPOFHVJBUSH-UHFFFAOYSA-N

Cite this record

CBID:31467 http://www.chembase.cn/molecule-31467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-ethoxypyridine-3-carboxylic acid
IUPAC Traditional name
5-chloro-2-ethoxypyridine-3-carboxylic acid
Synonyms
5-Chloro-2-ethoxy-nicotinic acid
5-Chloro-2-ethoxypyridine-3-carboxylic acid
5-Chloro-2-ethoxynicotinic acid
CAS Number
68359-07-9
MDL Number
MFCD07403147
PubChem SID
160994774
PubChem CID
5311904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5311904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4081655  H Acceptors
H Donor LogD (pH = 5.5) 0.6867182 
LogD (pH = 7.4) -1.070917  Log P 1.8107952 
Molar Refractivity 47.4874 cm3 Polarizability 18.137562 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115.5-117.5°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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