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2047-49-6 molecular structure
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5-nitropyridine-3-carboxylic acid

ChemBase ID: 92343
Molecular Formular: C6H4N2O4
Molecular Mass: 168.10696
Monoisotopic Mass: 168.01710662
SMILES and InChIs

SMILES:
n1cc(cc(c1)[N+](=O)[O-])C(=O)O
Canonical SMILES:
OC(=O)c1cncc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C6H4N2O4/c9-6(10)4-1-5(8(11)12)3-7-2-4/h1-3H,(H,9,10)
InChIKey:
TZAGBVHIUUFVCJ-UHFFFAOYSA-N

Cite this record

CBID:92343 http://www.chembase.cn/molecule-92343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitropyridine-3-carboxylic acid
IUPAC Traditional name
5-nitropyridine-3-carboxylic acid
Synonyms
5-Nitropyridine-3-carboxylic acid
3-Carboxy-5-nitropyridine
5-Nitronicotinic acid
5-Nitro-3-pyridinecarboxylic acid
5-Nitro Nicotinic Acid
CAS Number
2047-49-6
MDL Number
MFCD04038690
PubChem SID
162079041
PubChem CID
1514301

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6451788  H Acceptors
H Donor LogD (pH = 5.5) -1.4986234 
LogD (pH = 7.4) -2.9735975  Log P 0.35314047 
Molar Refractivity 37.4778 cm3 Polarizability 13.855648 Å3
Polar Surface Area 93.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-173°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N496870 external link
An intermediate in the synthesis of nicotinamide with potential anticoccidial activity.

REFERENCES

REFERENCES

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  • • Morisawa, Y. et al.: J. Med. Chem., 20, 129 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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