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| CAS No.: | 84-26-4 |
|---|---|
| Name: | Rutaecarpine |
| Molecular Structure: | |
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|
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| Formula: | C18H13N3O |
| Molecular Weight: | 287.321 |
| Synonyms: | Rutaecarpine;Rutecarpine(6CI,7CI,8CI);NSC 258317;Rhetine; |
| EINECS: | 635-907-6 |
| Density: | 1.456 g/cm3 |
| Melting Point: | 259.5 - 260oC |
| Boiling Point: | 550.072 °C at 760 mmHg |
| Flash Point: | 286.473 °C |
| Solubility: | DMSO: 18 mg/mL |
| Appearance: | white solid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | 45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 50.68000 |
| LogP: | 3.10090 |
- 852475-26-4MC1568
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- 90221-55-92-bromo-5-methylbenzaldehyde
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 95274-40-1
3b-trifluoromethyl-13b,14-dihydrorutaecarpine
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| With hydroxide In ethanol; water for 0.75h; | 100% |
| With potassium hydroxide In ethanol for 0.25h; Heating; | 96% |
| With base Yield given; |
- 80783-78-4
6-phenyl-hydrazono-6,7,8,9-tetrahydro-11-oxo-11H-pyrido[2,1-b]-quinazoline-hydrochloride
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| With PPA at 180℃; for 0.5h; | 98% |
| With PPA at 160 - 180℃; for 0.333333h; | 98% |
- 459157-64-3
2-cyano-3-[2-(indol-3-yl)ethyl]-4(3H)-quinazolin-4-one
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 120 - 130℃; for 3.5h; | 95% |
- 80776-66-5, 81589-34-6, 95610-41-6
(E)-6-(2-phenylhydrazono)-8,9-dihydro-6H-pyrido-[2,1-b]quinazolin-11(7H)-one
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| With PPA at 180℃; Fischer indole synthesis; | 95% |
| With polyphosphoric acid at 160 - 180℃; for 1h; | 83% |
| With H-mordenite; acetic acid for 5h; Heating; | 82% |
| With PPA at 180℃; for 1h; | 270 mg |
- 80776-66-5, 81589-34-6, 95610-41-6
6-phenylhydrazono-6,7,8,9-tetrahydro-11H-pyrido<2,1-b>quinazolin-11-one
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| With PPA at 160 - 180℃; for 0.333333h; | 94% |
| With PPA at 180℃; for 0.5h; | 92% |
| With acetic acid; zinc(II) chloride for 5h; Fischer Indole Synthesis; Reflux; Inert atmosphere; | 65.6% |
- 88783-83-9
N-(2-nitrobenzoyl)-1-oxo-1,2,3,4-tetrahydro-β-carboline
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| Stage #1: N-(2-nitrobenzoyl)-1-oxo-1,2,3,4-tetrahydro-β-carboline With hydrogenchloride; tin In methanol Stage #2: With sodium hydroxide; triethylamine In dichloromethane Further stages.; | 94% |
| Stage #1: N-(2-nitrobenzoyl)-1-oxo-1,2,3,4-tetrahydro-β-carboline With hydrogenchloride; tin In methanol; water at 20℃; for 12h; Stage #2: With sodium hydroxide; triethylamine In dichloromethane; chloroform; water for 3h; | 69.9 mg |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 95℃; for 20h; Inert atmosphere; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: 1,2,3,4-tetrahydronorharman-1-one With hydrogenchloride In chloroform Stage #2: With trichlorophosphate at 40℃; for 2h; Stage #3: 2-carbomethoxyaniline In tetrahydrofuran at 20℃; for 12h; | 92% |
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol at 52℃; for 0.0333333h; Microwave irradiation; | 90% |
| With tributylphosphine In benzene at 60℃; for 2h; | 71% |
- 754123-75-6
1-(methylthio)-4,9-dihydro-3H-pyrido[3,4-b]indole
- 118-92-3
anthranilic acid
- 84-26-4
rutaecarpine
| Conditions | Yield |
|---|---|
| In acetic acid for 24h; Heating; | 85% |
| With acetic acid for 12h; Reflux; | 80% |
| With acetic acid for 24h; Reflux; Inert atmosphere; | 44% |
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Specification
The systematic name of Rutaecarpine is 8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one. With the CAS registry number 84-26-4, it is also named as Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro- (9CI). The product's category is Indoles and Derivatives. Besides, it is white solid, which should be stored at 2-8 °C. In addition, its molecular formula is C18H13N3O and molecular weight is 287.32.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.942; (4)ACD/LogD (pH 7.4): 2.943; (5)ACD/BCF (pH 5.5): 101.282; (6)ACD/BCF (pH 7.4): 101.573; (7)ACD/KOC (pH 5.5): 948.005; (8)ACD/KOC (pH 7.4): 950.731; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.792; (13)Molar Refractivity: 83.67 cm3; (14)Molar Volume: 197.275 cm3; (15)Surface Tension: 62.493 dyne/cm; (16)Density: 1.456 g/cm3; (17)Flash Point: 286.473 °C; (18)Melting Point: 260 °C; (19)Solubility: DMSO: 18 mg/mL; (20)Enthalpy of Vaporization: 83.006 kJ/mol; (21)Boiling Point: 550.072 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of Rutaecarpine: this chemical can be prepared by 3-(2-Indol-3-yl-ethyl)-1H-quinazoline-2,4-dione.
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This reaction needs POCl3 and CH2Cl2 at temperature of 60 °C. The reaction time is 3 hours. The yield is 40 %.
Uses of Rutaecarpine: it can be used to produce 2-(3-Vinyl-1H-indol-2-yl)-3H-quinazolin-4-one.
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This reaction needs NaH and Dimethylformamide at temperature of 100-105 °C for 22 hours. The yield is 68 %.
When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed. In case of accident or if you feel unwell, please seek medical advice immediately (show label where possible).
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc2c(c1)c3c([nH]2)-c4nc5ccccc5c(=O)n4CC3
(2)InChI: InChI=1/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
(3)InChIKey: ACVGWSKVRYFWRP-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
(5)Std. InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N