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| CAS No.: | 87-52-5 |
|---|---|
| Name: | Gramine |
| Molecular Structure: | |
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|
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| Formula: | C11H14N2 |
| Molecular Weight: | 174.246 |
| Synonyms: | Gramine(6CI);Indole, 3-[(dimethylamino)methyl]-(8CI);3-(N,N-Dimethylaminomethyl)indole;3-[(Dimethylamino)methyl]-1H-indole;3-[(Dimethylamino)methyl]indole;N,N-Dimethyl-1H-indole-3-methylamine; |
| EINECS: | 201-749-8 |
| Density: | 1.099 g/cm3 |
| Melting Point: | 132-134 °C(lit.) |
| Boiling Point: | 293.9 °C at 760 mmHg |
| Flash Point: | 131.5 °C |
| Solubility: | PRACTICALLY INSOLUBLE |
| Appearance: | beige powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 45-36/37/39-26 |
| PSA: | 19.03000 |
| LogP: | 2.22950 |
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Consensus Reports
Specification
The Donaxine with CAS registry number of 87-52-5 is also called 3-[(Dimethylamino)methyl]indole. Its EINECS registry number is 201-749-8. The IUPAC name is 1-(1H-indol-3-yl)-N,N-dimethylmethanamine. In addition, the molecular formula is C11H14N2 and the molecular weight is 174.24. It is a kind of beige powder and belongs to the classes of Pharmaceutical Intermediates; Indoles and derivatives; Indole; Indoles; Alkaloids; Biochemistry; Indole Alkaloids; Simple Indoles.
Physical properties about this chemical are: (1)ACD/LogP: 1.90; (2)ACD/LogD (pH 5.5): -1.15; (3)ACD/LogD (pH 7.4): -0.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 2.2; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 8.17 Å2; (12)Index of Refraction: 1.63; (13)Molar Refractivity: 56.43 cm3; (14)Molar Volume: 158.4 cm3; (15)Polarizability: 22.37 ×10-24cm3; (16)Surface Tension: 46 dyne/cm; (17)Density: 1.099 g/cm3; (18)Flash Point: 131.5 °C; (19)Enthalpy of Vaporization: 53.35 kJ/mol; (20)Boiling Point: 293.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00168 mmHg at 25°C.
Preparation of Donaxine: it can be prepared by indole, methanal and dicarboamine. And it is a condensation reaction. Firstly, cool the dicarboamine to -5 °C, and add it into glacial acetic acid. Then add indole and methanal into the dicarboamine at the temperature about 5 °C. The reaction time is 8 hours at reaction temperature of 30-40 °C. Via a series of cooling, acidification, crystallization you can get the product.
Uses of Donaxine: it is used for the production of anion-exchange resin. And it can react with acetic acid anhydride to get 3-acetoxymethyl-1-acetyl-indole. The reaction time is 45 minutes by heating. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: c1cccc2c1c(cn2)CN(C)C
(2)InChI: InChI=1/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
(3)InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYAK
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 122mg/kg (122mg/kg) | Psychopharmacologia Vol. 16, Pg. 385, 1970. | |
| mouse | LD50 | intravenous | 46mg/kg (46mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 130, 1952. |
| rat | LDLo | intraperitoneal | 250mg/kg (250mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 11, 1953. |