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89910-50-9 molecular structure
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methyl 2-hydroxy-5-nitropyridine-3-carboxylate

ChemBase ID: 51479
Molecular Formular: C7H6N2O5
Molecular Mass: 198.13294
Monoisotopic Mass: 198.0276713
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(nc1)O)C(=O)OC)[O-]
Canonical SMILES:
COC(=O)c1cc(cnc1O)[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O5/c1-14-7(11)5-2-4(9(12)13)3-8-6(5)10/h2-3H,1H3,(H,8,10)
InChIKey:
DLMMETCUQGSGOK-UHFFFAOYSA-N

Cite this record

CBID:51479 http://www.chembase.cn/molecule-51479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-5-nitropyridine-3-carboxylate
IUPAC Traditional name
methyl 2-hydroxy-5-nitropyridine-3-carboxylate
Synonyms
Methyl 2-hydroxy-5-nitronicotinate
Methyl 1,2-dihydro-5-nitro-2-oxopyridine-3-carboxylate
3-(Methoxycarbonyl)-5-nitropyridin-2(1H)-one
Methyl 2-hydroxy-5-nitronicotinate 98%
CAS Number
89910-50-9
856579-28-7
MDL Number
MFCD07783889
PubChem SID
162056242
PubChem CID
7204882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7204882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.32046  H Acceptors
H Donor LogD (pH = 5.5) 1.6398623 
LogD (pH = 7.4) 1.6348375  Log P 1.6399268 
Molar Refractivity 45.5455 cm3 Polarizability 16.58751 Å3
Polar Surface Area 105.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161 - 164 °C expand Show data source
161-164°C expand Show data source
250-254°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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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