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77837-08-2 molecular structure
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6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid

ChemBase ID: 163777
Molecular Formular: C12H9NO3
Molecular Mass: 215.20476
Monoisotopic Mass: 215.05824315
SMILES and InChIs

SMILES:
c1c(cn(c(=O)c1)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(=O)n(c1)c1ccccc1
InChI:
InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKey:
PETUTZMMIOWORO-UHFFFAOYSA-N

Cite this record

CBID:163777 http://www.chembase.cn/molecule-163777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
6-oxo-1-phenylpyridine-3-carboxylic acid
Synonyms
1,6-Dihydro-6-oxo-1-phenyl-3-pyridinecarboxylic Acid
6-Oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic Acid
5-Carboxy Pirfenidone,
5-Carboxy-N-phenyl-2-1H-pyridone
CAS Number
77837-08-2
PubChem SID
162257912
PubChem CID
11988812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C179020 external link Add to cart
PubChem 11988812 external link
Data Source Data ID Price
TRC
C179020 external link Add to cart Please log in.
Data Source Data ID
PubChem 11988812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3877347  H Acceptors
H Donor LogD (pH = 5.5) -0.76575416 
LogD (pH = 7.4) -2.0724347  Log P 1.3335503 
Molar Refractivity 58.7188 cm3 Polarizability 21.885641 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
269-271°C expand Show data source
Storage Condition
-20°C Freezer 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 - C179020 external link
A metabolite of Pirfenidone, a new drug to treat patients with kidney disease who have diabetes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kehrer, J., et al.: Toxicol. Lett., 90, 125 (1997)
  • • Taniyama, M., et al.: Eur. J. Clin. Pharmacol., 52, 77 (1997)
  • • Nicod, L., et al.: Lancet, 354, 268 (1997)
  • • Miric, G., et al.: Br. J. Pharmacol., 133, 687 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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