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878207-92-2 molecular structure
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methyl 6-chloro-3-methylpyridine-2-carboxylate

ChemBase ID: 90484
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
n1c(c(ccc1Cl)C)C(=O)OC
Canonical SMILES:
Cc1ccc(nc1C(=O)OC)Cl
InChI:
InChI=1S/C8H8ClNO2/c1-5-3-4-6(9)10-7(5)8(11)12-2/h3-4H,1-2H3
InChIKey:
XWPSWOKQWBNRDW-UHFFFAOYSA-N

Cite this record

CBID:90484 http://www.chembase.cn/molecule-90484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-chloro-3-methylpyridine-2-carboxylate
IUPAC Traditional name
methyl 6-chloro-3-methylpyridine-2-carboxylate
Synonyms
Methyl 6-chloro-3-methylpicolinate
6-Chloro-2-(methoxycarbonyl)-3-methylpyridine
Methyl 6-chloro-3-methylpyridine-2-carboxylate
Methyl 6-chloro-3-methylpicolinate
CAS Number
878207-92-2
MDL Number
MFCD12756112
PubChem SID
162077285
PubChem CID
45489870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45489870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.282544  LogD (pH = 7.4) 2.282544 
Log P 2.282544  Molar Refractivity 46.4617 cm3
Polarizability 17.612747 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/Keep Cold 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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