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103766-25-2 molecular structure
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5-chloro-4-hydroxy-1,2-dihydropyridin-2-one

ChemBase ID: 73288
Molecular Formular: C5H4ClNO2
Molecular Mass: 145.54376
Monoisotopic Mass: 144.99305605
SMILES and InChIs

SMILES:
c1(c[nH]c(=O)cc1O)Cl
Canonical SMILES:
Clc1c[nH]c(=O)cc1O
InChI:
InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
InChIKey:
ZPLQIPFOCGIIHV-UHFFFAOYSA-N

Cite this record

CBID:73288 http://www.chembase.cn/molecule-73288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-4-hydroxy-1,2-dihydropyridin-2-one
IUPAC Traditional name
5-chloro-4-hydroxy-1H-pyridin-2-one
Synonyms
Gimeracil
5-Chloro-4-hydroxy-2(1H)-pyridinone
5-Chloro-2,4-dihydroxypyridine
5-Chloro-4-hydroxy-2-pyridone
Gimestat
CDHP
CAS Number
103766-25-2
PubChem SID
162038208
PubChem CID
54679224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54679224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2872534  H Acceptors
H Donor LogD (pH = 5.5) 0.11941796 
LogD (pH = 7.4) -0.23483197  Log P 0.12644477 
Molar Refractivity 34.6538 cm3 Polarizability 12.52522 Å3
Polar Surface Area 49.33 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
Apperance
Off-White Solid expand Show data source
Melting Point
>270°C (dec.) expand Show data source
Storage Condition
-20°C expand Show data source
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals TRC TRC
Selleck Chemicals - S2055 external link
Research Area: Metabolic Disease
Biological Activity:
Toronto Research Chemicals - G378000 external link
Gimeracil is an antitumor agent. Gimeracil is a potent inhibitor of dihydropyrimidine dehydrogenase (DPD).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shirasaka, T., et al.: Cancer Res., 56, 2602 (1996)
  • • Patt, Y., et al.: J. Clin. Oncol., 22, 271 (1996)
  • • Shirao, K., et al.: Cancer, 100, 2355 (1996)
  • • Kelly, H., et al.: J. Clin. Oncol., 23, 4553(1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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