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6635-31-0 molecular structure
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6-hydroxy-5-nitropyridine-3-carboxylic acid

ChemBase ID: 24237
Molecular Formular: C6H4N2O5
Molecular Mass: 184.10636
Monoisotopic Mass: 184.01202124
SMILES and InChIs

SMILES:
c1(c(ncc(c1)C(=O)O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(cnc1O)C(=O)O
InChI:
InChI=1S/C6H4N2O5/c9-5-4(8(12)13)1-3(2-7-5)6(10)11/h1-2H,(H,7,9)(H,10,11)
InChIKey:
VJMXJGVEVASJOD-UHFFFAOYSA-N

Cite this record

CBID:24237 http://www.chembase.cn/molecule-24237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-5-nitropyridine-3-carboxylic acid
IUPAC Traditional name
6-hydroxy-5-nitropyridine-3-carboxylic acid
Synonyms
6-Hydroxy-5-nitronicotinic acid
6-Hydroxy-5-nitropyridine-3-carboxylic acid
6-Hydroxy-5-nitronicotinic acid 97%
6-Hydroxy-5-nitronicotinic acid
6-Hydroxy-5-nitropyridine-3-carboxylic acid
2-羟基-3-硝基吡啶-5-羧酸
6-羟基-5-硝基烟酸
CAS Number
6635-31-0
MDL Number
MFCD02180840
Beilstein Number
177986
PubChem SID
160987544
PubChem CID
243019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 243019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7244616  H Acceptors
H Donor LogD (pH = 5.5) -1.1313837 
LogD (pH = 7.4) -2.6736138  Log P 0.6440327 
Molar Refractivity 40.7764 cm3 Polarizability 14.571634 Å3
Polar Surface Area 116.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
269-271°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669679 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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