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220656-93-9 molecular structure
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methyl 5-chloro-6-methoxypyridine-3-carboxylate

ChemBase ID: 43485
Molecular Formular: C8H8ClNO3
Molecular Mass: 201.60702
Monoisotopic Mass: 201.0192708
SMILES and InChIs

SMILES:
c1(C(=O)OC)cc(c(nc1)OC)Cl
Canonical SMILES:
COC(=O)c1cnc(c(c1)Cl)OC
InChI:
InChI=1S/C8H8ClNO3/c1-12-7-6(9)3-5(4-10-7)8(11)13-2/h3-4H,1-2H3
InChIKey:
JSHFMDFMGKDEDW-UHFFFAOYSA-N

Cite this record

CBID:43485 http://www.chembase.cn/molecule-43485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-chloro-6-methoxypyridine-3-carboxylate
IUPAC Traditional name
methyl 5-chloro-6-methoxypyridine-3-carboxylate
Synonyms
Methyl 5-chloro-6-methoxynicotinate
CAS Number
220656-93-9
MDL Number
MFCD12025914
PubChem SID
162048248
PubChem CID
15421661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15421661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.799881  LogD (pH = 7.4) 1.7998813 
Log P 1.7998813  Molar Refractivity 47.5079 cm3
Polarizability 18.394234 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
108 - 110 °C expand Show data source
108-110°C 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
>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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