Gimeracil(CAS No. 103766-25-2)

Gimeracil C5H4ClNO2 (cas 103766-25-2) Molecular Structure

103766-25-2 Structure

Identification and Related Records

【Name】
Gimeracil
【CAS Registry number】
103766-25-2
【Synonyms】
5-Chloro-2,4-dihydroxypyridine
5-Chloro-4-hydroxy-2(1H)-pyridinone
5-Chloro-4-hydroxy-2-pyridone
2(1H)-Pyridinone, 5-chloro-4-hydroxy-
Gimestat
Cdhp compound
【Molecular Formula】
C5H4ClNO2 (Products with the same molecular formula)
【Molecular Weight】
145.54
【Inchi】
InChI=1/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
【Canonical SMILES】
C1=C(NC=C(C1=O)Cl)O
【Isomers smiles】
C1=C(NC=C(C1=O)Cl)O
【MOL File】
103766-25-2.mol

Chemical and Physical Properties

【Density】
1.56 g/cm3
【Melting Point】
274 oC
【Boiling Point】
281.9 oC at 760 mmHg
【Vapour】
0.000408mmHg at 25°C
【Refractive Index】
1.617
【Flash Point】
124.3 oC
【Computed Properties】
Molecular Weight:145.54376 [g/mol]
Molecular Formula:C5H4ClNO2
XLogP3-AA:0.8
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:9
Exact Mass:144.993056
MonoIsotopic Mass:144.993056
Topological Polar Surface Area:49.3
Heavy Atom Count:9
Formal Charge:0
Complexity:207
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Specification】

?Gimeracil (CAS NO.103766-25-2), its Synonyms are 5-Chloro-2,4-dihydroxypyridine ; 5-Chloro-2,4-pyridinediol ; 5-Chloro-4-hydroxy-2(1H)-pyridinone ; Cdhp compound ; Gimestat ; 2(1H)-Pyridinone, 5-chloro-4-hydroxy- .

Use and Manufacturing

【Usage】

 Gimeracil (CAS NO.103766-25-2) is used as antitumor agent and a potent inhibitor of dihydropyrimidine dehydrogenase (DPD) .

Supplier Location

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