Name: Rutaecarpine
SKU: 84-26-4

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Basic Information

Molecular Structure:
CAS No.:	84-26-4
Name:	Rutaecarpine
Article Data:	82

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

Synthetic route

: 95274-40-1
3b-trifluoromethyl-13b,14-dihydrorutaecarpine

: 84-26-4
rutaecarpine

Conditions

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

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

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

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

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

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

: 4894-26-2
3,4-dihydro-β-carboline

: 118-48-9
isatoic anhydride

: 84-26-4
rutaecarpine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 95℃; for 20h; Inert atmosphere;	93%

: 17952-82-8
1,2,3,4-tetrahydronorharman-1-one

: 134-20-3
2-carbomethoxyaniline

: 84-26-4
rutaecarpine

Conditions

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%

: 2-(2-azidobenzoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one

: 84-26-4
rutaecarpine

Conditions

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

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.

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.

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