Home > Compound List > Compound details
1189695-39-3 molecular structure
click picture or here to close

(2,3,4,5,6-13C5)pyridine-2,5-dicarboxylic acid

ChemBase ID: 177152
Molecular Formular: C7H5NO4
Molecular Mass: 174.06748387
Monoisotopic Mass: 174.04534151
SMILES and InChIs

SMILES:
[13cH]1[13c](n[13cH][13c]([13cH]1)[13C](=O)O)[13C](=O)O
Canonical SMILES:
O[13C](=O)[13c]1[13cH][13cH][13c]([13cH]n1)[13C](=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)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
InChIKey:
LVPMIMZXDYBCDF-BNUYUSEDSA-N

Cite this record

CBID:177152 http://www.chembase.cn/molecule-177152.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,4,5,6-13C5)pyridine-2,5-dicarboxylic acid
IUPAC Traditional name
(2,3,4,5,6-13C5)pyridine-2,5-dicarboxylic acid
Synonyms
2,5-Dicarboxypyridine-13C7
Isocinchomeronic Acid-13C7
NSC 177-13C7
2,5-Pyridinedicarboxylic Acid-13C7
CAS Number
1189695-39-3
PubChem SID
164233062
PubChem CID
45040304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P991644 external link Add to cart
PubChem 45040304 external link
Data Source Data ID Price
TRC
P991644 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040304 external link

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)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
258.5-259°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P991644 external link
Labelled 2,5-Pyridinedicarboxylic Acid (P991640). 2,5-Pyridinedicarboxylic acid is 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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle