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138642-40-7 molecular structure
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methyl 2,4-dichloro-6-methylpyridine-3-carboxylate

ChemBase ID: 292457
Molecular Formular: C8H7Cl2NO2
Molecular Mass: 220.05268
Monoisotopic Mass: 218.98538383
SMILES and InChIs

SMILES:
O=C(OC)c1c(Cl)nc(C)cc1Cl
Canonical SMILES:
COC(=O)c1c(Cl)cc(nc1Cl)C
InChI:
InChI=1S/C8H7Cl2NO2/c1-4-3-5(9)6(7(10)11-4)8(12)13-2/h3H,1-2H3
InChIKey:
LXQZBPLSOSNWJR-UHFFFAOYSA-N

Cite this record

CBID:292457 http://www.chembase.cn/molecule-292457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,4-dichloro-6-methylpyridine-3-carboxylate
IUPAC Traditional name
methyl 2,4-dichloro-6-methylpyridine-3-carboxylate
Synonyms
Methyl 2,4-dichloro-6-methylnicotinate
CAS Number
138642-40-7
PubChem SID
180677988
PubChem CID
15171394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15171394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3186862  LogD (pH = 7.4) 2.318687 
Log P 2.318687  Molar Refractivity 51.1888 cm3
Polarizability 19.602324 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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