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12519762-02-3 molecular structure
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4-methoxy-5-(methoxycarbonyl)-2,3-dimethylpyridin-1-ium-1-olate

ChemBase ID: 165765
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
c1(c([n+](cc(c1OC)C(=O)OC)[O-])C)C
Canonical SMILES:
COC(=O)c1c[n+]([O-])c(c(c1OC)C)C
InChI:
InChI=1S/C10H13NO4/c1-6-7(2)11(13)5-8(9(6)14-3)10(12)15-4/h5H,1-4H3
InChIKey:
AIKNJHYSIMPFPP-UHFFFAOYSA-N

Cite this record

CBID:165765 http://www.chembase.cn/molecule-165765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-5-(methoxycarbonyl)-2,3-dimethylpyridin-1-ium-1-olate
IUPAC Traditional name
4-methoxy-5-(methoxycarbonyl)-2,3-dimethylpyridin-1-ium-1-olate
Synonyms
4-Methoxy-5,6-dimethyl-3-pyridinecarboxylic Acid Methyl Ester 1-Oxide
5,6-Dimethyl-4-methoxy Nicotinic Acid Methyl Ester 1-Oxide
CAS Number
12519762-02-3
PubChem SID
162259898
PubChem CID
68794505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230960 external link Add to cart
PubChem 68794505 external link
Data Source Data ID Price
TRC
D230960 external link Add to cart Please log in.
Data Source Data ID
PubChem 68794505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 56.2385 cm3 Polarizability 20.442097 Å3
Polar Surface Area 60.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 0.5717852 
LogD (pH = 7.4) 0.57179177  Log P 0.5717918 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230960 external link
Omeprazole Acid intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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