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100-26-5 molecular structure
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pyridine-2,5-dicarboxylic acid

ChemBase ID: 69354
Molecular Formular: C7H5NO4
Molecular Mass: 167.1189
Monoisotopic Mass: 167.02185765
SMILES and InChIs

SMILES:
c1(ccc(cn1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cn1)C(=O)O
InChI:
InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
InChIKey:
LVPMIMZXDYBCDF-UHFFFAOYSA-N

Cite this record

CBID:69354 http://www.chembase.cn/molecule-69354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-2,5-dicarboxylic acid
IUPAC Traditional name
2,5-pyridinedicarboxylic acid
Synonyms
2,5-Pyridinedicarboxylic acid
ISOCINCHOMERONIC ACID
pyridine-2,5-dicarboxylic acid
2,5-Dicarboxypyridine
NSC 177
2,5-Pyridinedicarboxylic acid
Isocinchomeronic acid
吡啶-2,5-二羧酸
2,5-吡啶二羧酸
CAS Number
100-26-5
EC Number
202-834-2
MDL Number
MFCD00006297
Beilstein Number
131697
PubChem SID
24898759
24888040
162035080
PubChem CID
7493

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.55471736  H Acceptors
H Donor LogD (pH = 5.5) -3.2977848 
LogD (pH = 7.4) -6.1732473  Log P 0.45658952 
Molar Refractivity 38.0415 cm3 Polarizability 14.276121 Å3
Polar Surface Area 87.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-247 °C (dec.)(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT 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
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German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
H315-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
≥98.0% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
98-99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
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Empirical Formula (Hill Notation)
C7H5NO4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02151986 external link
Purity: 98-99%
MP Biomedicals - 05201412 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P63603 external link
Packaging
100 g in poly bottle
Toronto Research Chemicals - P991640 external link
Used in the preparation of new 2,5-pyridinedicarboxylic acids derivatives as antiviral agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pocker, Y., et al.: Biochemistry, 19, 2045 (1980)
  • • Flint, D., et al.: J. Biol. Chem., 268, 22369 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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