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Rutaecarpine

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Name

Rutaecarpine

EINECS N/A
CAS No. 20575-76-2 Density 1.021 g/cm3
PSA 64.68000 LogP 1.87100
Solubility N/A Melting Point N/A
Formula C12H26N4O2 Boiling Point 512.323 °C at 760 mmHg
Molecular Weight 258.36 Flash Point 263.644 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 20575-76-2 (Rutaecarpine) Hazard Symbols N/A
Synonyms

Urea,1,1'-hexamethylenebis[3,3-dimethyl- (8CI);NSC 255317;

 

Rutaecarpine 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

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