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65169-43-9 molecular structure
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methyl 2-chloro-5-methylpyridine-3-carboxylate

ChemBase ID: 50575
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C(=O)OC)Cl)C
Canonical SMILES:
COC(=O)c1cc(C)cnc1Cl
InChI:
InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5/h3-4H,1-2H3
InChIKey:
FOKUGIKLNXFRTI-UHFFFAOYSA-N

Cite this record

CBID:50575 http://www.chembase.cn/molecule-50575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-5-methylpyridine-3-carboxylate
IUPAC Traditional name
methyl 2-chloro-5-methylpyridine-3-carboxylate
Synonyms
Methyl 2-chloro-5-methylnicotinate
Methyl 2-chloro-5-methylnicotinate
CAS Number
65169-43-9
MDL Number
MFCD07375372
PubChem SID
162055338
PubChem CID
11636946

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0966918  LogD (pH = 7.4) 2.0966935 
Log P 2.0966935  Molar Refractivity 46.8337 cm3
Polarizability 17.623823 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000763 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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