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| CAS No.: | 830-93-3 |
|---|---|
| Name: | 5-Bromogramine |
| Molecular Structure: | |
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| Formula: | C11H13BrN2 |
| Molecular Weight: | 253.142 |
| Synonyms: | [(5-Bromo-1H-Indol-3-Yl)Methyl]Dimethylamine;1-(5-Bromo-1H-indol-3-yl)-N,N-dimethylmethanamine;5-Bromogramine; |
| Density: | 1.449 g/cm3 |
| Melting Point: | 149.5-150 °C |
| Boiling Point: | 346.9 °C at 760 mmHg |
| Flash Point: | 163.6 °C |
| Appearance: | White to off white crystalline powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
| PSA: | 19.03000 |
| LogP: | 2.99200 |
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Specification
The 5-Bromogramine, with the CAS registry number 830-93-3, is also known as [(5-Bromo-1H-Indol-3-Yl)Methyl]Dimethylamine. It belongs to the product categories of Heterocyclic Compounds; Halogenated Heterocycles; Heterocyclic Building Blocks; Indoles; IndolesBuilding Blocks. This chemical's molecular formula is C11H13BrN2 and molecular weight is 253.14. What's more, its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-N,N-dimethylmethanamine. Its storage temperature is -20°C.
Physical properties of 5-Bromogramine are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 30.7; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 8.17 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 64.12 cm3; (15)Molar Volume: 174.6 cm3; (16)Polarizability: 25.42×10-24cm3; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.449 g/cm3; (19)Flash Point: 163.6 °C; (20)Enthalpy of Vaporization: 59.11 kJ/mol; (21)Boiling Point: 346.9 °C at 760 mmHg; (22)Vapour Pressure: 5.6E-05 mmHg at 25°C.
Uses of 5-Bromogramine: it can be used to produce 5-bromo-3-(2,2-dimethyl-2-nitroethyl)-1H-indole by heating. It will need reagent NaOH with the reaction time of 18 hours. The yield is about 68%.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc2c(cc1)ncc2CN(C)C
(2)Std. InChI: InChI=1S/C11H13BrN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3
(3)Std. InChIKey: FSERHDPEOFYMMK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 75mg/kg (75mg/kg) | Psychopharmacologia Vol. 16, Pg. 385, 1970. Link to PubMed | |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00242, |