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| CAS No.: | 103766-25-2 |
|---|---|
| Name: | Gimeracil |
| Molecular Structure: | |
|
|
|
| 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 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 103792-80-9
3,5-dichloro-2,4-dihydroxypyridine
- 103766-25-2
5-Chloro-2,4-dihydroxypyridine
| 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 | 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 | 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
| Conditions | Yield |
|---|---|
| With ethanol at 180℃; |
- 856965-66-7
4,5-dichloro-2-hydroxypyridine
A
- 103766-25-2
5-Chloro-2,4-dihydroxypyridine
| 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 | Yield |
|---|---|
| With hydrogenchloride at 160℃; |
- 856851-45-1
4-chloro-2-ethoxypyridine
- 103766-25-2
5-Chloro-2,4-dihydroxypyridine
| 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 | 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 | 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 | 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