5-Bromogramine supplier | CasNO.830-93-3

Name
5-Bromogramine
EINECS
CAS No. 830-93-3
Article Data21
CAS DataBase
Density 1.449 g/cm³
Solubility
Melting Point 149.5-150 °C
Formula C₁₁H₁₃BrN₂
Boiling Point 346.9 °C at 760 mmHg
Molecular Weight 253.142
Flash Point 163.6 °C
Transport Information
Appearance White to off white crystalline powder
Safety 26
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms [(5-Bromo-1H-Indol-3-Yl)Methyl]Dimethylamine;1-(5-Bromo-1H-indol-3-yl)-N,N-dimethylmethanamine;5-Bromogramine;
PSA 19.03000
LogP 2.99200

5-Bromogramine 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%.

5-Bromogramine can be used to produce 5-bromo-3-(2,2-dimethyl-2-nitroethyl)-1H-indole by heating

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,

Product Name

5-Bromogramine

5-Bromogramine Specification

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