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| CAS No.: | 4803-74-1 |
|---|---|
| Name: | 5,6-Dimethoxy-2-(pyridine-4-yl)methylene-indan-1-one |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C17H15NO3 |
| Molecular Weight: | 281.311 |
| Synonyms: | 1-Indanone,5,6-dimethoxy-2-(4-pyridylmethylene)- (7CI,8CI); |
| EINECS: | 1312995-182-4 |
| Density: | 1.256 g/cm3 |
| Melting Point: | 210-211 °C |
| Boiling Point: | 499.9 °C at 760 mmHg |
| Flash Point: | 256.1 °C |
| PSA: | 48.42000 |
| LogP: | 2.92120 |
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- 872-85-5
pyridine-4-carbaldehyde
- 2107-69-9
5,6-dimethoxy-1-indanone
- 4803-74-1
5,6-dimethoxy-2-[(pyridin-4-yl)methylene]-1-indanone
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water at 25 - 30℃; for 3h; Product distribution / selectivity; | 98% |
| Stage #1: pyridine-4-carbaldehyde; 5,6-dimethoxy-1-indanone With toluene-4-sulfonic acid In toluene for 6h; Heating / reflux; Stage #2: With sodium carbonate In water for 0.5 - 1h; | 95.8% |
| With potassium iodide; calcium chloride In acetone at 40 - 50℃; for 4h; Reagent/catalyst; Time; | 92.2% |
- 872-85-5
pyridine-4-carbaldehyde
- 2747-08-2
2-bromo-5,6-dimethoxy-1-indanone
A
- 4803-74-1
5,6-dimethoxy-2-[(pyridin-4-yl)methylene]-1-indanone
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran at -78℃; Darzens condensation; Inert atmosphere; |
- 872-85-5
pyridine-4-carbaldehyde
- 2747-08-2
2-bromo-5,6-dimethoxy-1-indanone
- 4803-74-1
5,6-dimethoxy-2-[(pyridin-4-yl)methylene]-1-indanone
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In dimethyl sulfoxide at 15 - 20℃; Darzens condensation; Inert atmosphere; |
- 4803-74-1
5,6-dimethoxy-2-[(pyridin-4-yl)methylene]-1-indanone
- 1034439-43-4
5,6-dimethoxy-2-[(4-piperidinyl)methyl]indane hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; 5%-palladium/activated carbon; hydrogen In methanol at 65℃; under 22801.5 Torr; for 480h; | 97% |
- 4803-74-1
5,6-dimethoxy-2-[(pyridin-4-yl)methylene]-1-indanone
| Conditions | Yield |
|---|---|
| Stage #1: 5,6-dimethoxy-2-[(pyridin-4-yl)methylene]-1-indanone With palladium 10% on activated carbon; ammonium formate In ethanol at 40 - 50℃; for 1.5h; Stage #2: With hydrogenchloride In dichloromethane; water for 2h; pH=4.5; pH-value; Reagent/catalyst; | 90.1% |
| Conditions | Yield |
|---|---|
| In acetonitrile at 80℃; for 48h; Temperature; Time; | 90% |
| Conditions | Yield |
|---|---|
| In acetonitrile at 80℃; for 48h; | 86% |
| Conditions | Yield |
|---|---|
| With 5%-palladium/activated carbon; hydrogen In methanol at 55 - 60℃; under 6000.6 - 7500.75 Torr; Pressure; Temperature; Large scale; | 83.8% |
| Conditions | Yield |
|---|---|
| In acetonitrile at 80℃; for 48h; | 81% |
| Conditions | Yield |
|---|---|
| In acetone for 48h; Reflux; | 81% |
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Specification
The 1H-Inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)- , with cas registry number of 4803-74-1, belongs to the categories of (1)Aromatics Compounds; (2)Aromatics; (3)Heterocycles; (4)Impurities; (5)Intermediates & Fine Chemicals; (6)Pharmaceuticals. Its systematic name is called 1H-inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)- . This chemical also has other synonyms such as 5,6-Dimethoxy-2-(pyridine-4-yl)methylene-indan-1-one ; 2,3-Dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-1H-inden-1-one .
Physical properties about this chemical are: (1) ACD/LogP: 2.62 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 2.59 ; (4) ACD/LogD (pH 7.4): 2.62 ; (5) ACD/BCF (pH 5.5): 53.84 ; (6) ACD/BCF (pH 7.4): 57.38 ; (7) ACD/KOC (pH 5.5): 592.59 ; (8) ACD/KOC (pH 7.4): 631.57 ; (9) #H bond acceptors: 4 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.639 ; (13) Molar Refractivity: 80.64 cm3 ; (14) Molar Volume: 224 cm3 ; (15) Surface Tension: 54.3 dyne/cm ; (16) Density: 1.255 g/cm3 ; (17) Flash Point: 256.1 °C ; (18) Enthalpy of Vaporization: 76.83 kJ/mol ; (19) Boiling Point: 499.9 °C at 760 mmHg ; (20) Vapour Pressure: 4E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES:COc1cc2c(cc1OC)C(=O)C(=Cc3ccncc3)C2;
(2) InChI:InChI=1/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3;
(3) InChIKey:SUVQWDLUAIFZKM-UHFFFAOYAY