CAS No.103766-25-2,Gimeracil Suppliers

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Basic Information

Molecular Structure:
CAS No.:	103766-25-2
Name:	Gimeracil
Article Data:	8

Formula:	C₅H₄ClNO₂
Molecular Weight:	145.545
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;
EINECS:	1312995-182-4
Density:	1.56 g/cm³
Melting Point:	274 ºC
Boiling Point:	281.9 ºC at 760 mmHg
Flash Point:	124.3 ºC
Hazard Symbols:	F,C
Risk Codes:	R11; R14; R34
Safety:	24/25
PSA:	53.09000
LogP:	0.73390

Synthetic route

: 103792-80-9
3,5-dichloro-2,4-dihydroxypyridine

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
With acetic acid; sodium iodide In acetonitrile at 60℃; for 8h;	86%
With hydrogen bromide; sodium hydrogensulfite at 200℃;

: 134878-51-6
3-Chloro-1,5-dioxa-spiro[5.5]undec-3-en-2-one

: 2678-54-8
ketene diethyl acetal

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
Stage #1: 3-Chloro-1,5-dioxa-spiro[5.5]undec-3-en-2-one; ketene diethyl acetal In water; xylene at 128 - 130℃; for 0.666667h; Stage #2: With acetyl chloride In ethanol at 20℃; for 1h; Stage #3: With sodium hydroxide; ammonia Product distribution / selectivity; more than 3 stages;	72.4%

: 904731-84-6
5-chloro-2,2-diethoxy-2,3-dihydropyran-4-one

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
Stage #1: 5-chloro-2,2-diethoxy-2,3-dihydropyran-4-one With acetyl chloride In ethanol at 20℃; for 1h; Stage #2: With ammonia In ethanol; water at 20℃; for 15h; Product distribution / selectivity;	33%
Stage #1: 5-chloro-2,2-diethoxy-2,3-dihydropyran-4-one With acetyl chloride In ethanol at 20℃; for 1h; Stage #2: With ammonia In ethanol; water at 20℃; for 16h; Product distribution / selectivity;

: 856965-66-7
4,5-dichloro-2-hydroxypyridine

: 141-52-6
sodium ethanolate

A: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

B: 4-ethoxy-5-chloro-pyridin-2-ol

Conditions

Conditions	Yield
With ethanol at 180℃;

...Expand

: 856965-66-7
4,5-dichloro-2-hydroxypyridine

A: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

B: 4-ethoxy-5-chloro-pyridin-2-ol

Conditions

Conditions	Yield
With ethanol; sodium ethanolate at 180℃;

: 856850-46-9
2,4-diethoxy-5-chloro-pyridine

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
With hydrogenchloride at 160℃;

: 856851-45-1
4-chloro-2-ethoxypyridine

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: acetic acid; chlorine 2: aqueous hydrochloric acid / 160 °C / Unter Druck 3: sodium ethylate; ethanol / 180 °C View Scheme
Multi-step reaction with 3 steps 1: acetic acid; chlorine 2: aqueous ethanolic NaOH-solution / 160 °C 3: aqueous hydrochloric acid / 160 °C View Scheme
Multi-step reaction with 3 steps 1: acetic acid; chlorine 2: aqueous ethanolic NaOH-solution / 160 °C 3: aqueous hydrochloric acid / 160 °C View Scheme

: 857991-71-0
2-ethoxy-4,5-dichloro-pyridine

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aqueous hydrochloric acid / 160 °C / Unter Druck 2: sodium ethylate; ethanol / 180 °C View Scheme
Multi-step reaction with 2 steps 1: aqueous ethanolic NaOH-solution / 160 °C 2: aqueous hydrochloric acid / 160 °C View Scheme
Multi-step reaction with 2 steps 1: aqueous ethanolic NaOH-solution / 160 °C 2: aqueous hydrochloric acid / 160 °C View Scheme

: 904731-85-7
5-chloro-2-methoxy-2-t-butyldimethylsilyloxy-2,3-dihydropyran-4-one

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
Stage #1: 5-chloro-2-methoxy-2-t-butyldimethylsilyloxy-2,3-dihydropyran-4-one With acetyl chloride In methanol at 20℃; for 1h; Stage #2: With ammonia In methanol; water for 2.5h; Product distribution / selectivity;

: 26452-80-2
2,4-dichloropyridine

: 103766-25-2
5-Chloro-2,4-dihydroxypyridine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 6 h / 120 °C / Inert atmosphere 2: N-chloro-succinimide / acetonitrile / 3 h / 50 °C 3: water; hydrogenchloride / 6 h / 70 °C 4: acetic acid; sodium iodide / acetonitrile / 8 h / 60 °C View Scheme
Multi-step reaction with 4 steps 1: 6 h / 120 °C / Inert atmosphere 2: N-chloro-succinimide / acetonitrile / 50 °C 3: water; hydrogenchloride / 6 h / 70 °C 4: acetic acid; sodium iodide / acetonitrile / 8 h / 60 °C View Scheme

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Specification

The Gimeracil with CAS registry number of 103766-25-2 is also known as 5-Chloro-4-hydroxy-2(1H)-pyridinone. The IUPAC name is 5-Chloro-2-hydroxy-1H-pyridin-4-one. It belongs to product categories of Pyridine; Antitumors for Research and Experimental Use; Biochemistry; Chloropyridines; Halopyridines; Intermediates & Fine Chemicals; Pharmaceuticals. In addition, the formula is C₅H₄ClNO₂ and the molecular weight is 145.54. This chemical can be used as antitumor agent and a potent inhibitor of dihydropyrimidine dehydrogenase (DPD).

Physical properties about Gimeracil are: (1)ACD/LogP: -1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.35; (4)ACD/LogD (pH 7.4): -4.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 32.64 cm³; (14)Molar Volume: 93.2 cm³; (15)Surface Tension: 58.4 dyne/cm; (16)Density: 1.56 g/cm³; (17)Flash Point: 124.3 °C; (18)Enthalpy of Vaporization: 60.44 kJ/mol; (19)Boiling Point: 281.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000408 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=C(NC=C(C1=O)Cl)O
2. InChI: InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
3. InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N