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95652-77-0 molecular structure
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methyl 2-chloro-6-methoxypyridine-3-carboxylate

ChemBase ID: 42928
Molecular Formular: C8H8ClNO3
Molecular Mass: 201.60702
Monoisotopic Mass: 201.0192708
SMILES and InChIs

SMILES:
c1(c(nc(cc1)OC)Cl)C(=O)OC
Canonical SMILES:
COc1ccc(c(n1)Cl)C(=O)OC
InChI:
InChI=1S/C8H8ClNO3/c1-12-6-4-3-5(7(9)10-6)8(11)13-2/h3-4H,1-2H3
InChIKey:
WDMMBHZPESWUCL-UHFFFAOYSA-N

Cite this record

CBID:42928 http://www.chembase.cn/molecule-42928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-6-methoxypyridine-3-carboxylate
IUPAC Traditional name
methyl 2-chloro-6-methoxypyridine-3-carboxylate
Synonyms
Methyl 2-chloro-6-methoxypyridine-3-carboxylate
2-Chloro-3-(methoxycarbonyl)-6-methoxypyridine
Methyl 2-chloro-6-methoxynicotinate
CAS Number
95652-77-0
MDL Number
MFCD08275100
PubChem SID
162047691
PubChem CID
10584232

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0200584  LogD (pH = 7.4) 2.0200584 
Log P 2.0200584  Molar Refractivity 48.5692 cm3
Polarizability 18.438984 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67 - 69 °C expand Show data source
67-69°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
>95% expand Show data source
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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