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CAS No.: | 142959-59-9 |
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Name: | 2-Bromomelatonin |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C13H15BrN2O2 |
Molecular Weight: | 311.178 |
Synonyms: | N-Acetyl-2-bromo-5-methoxytryptamine;NSC 674637;UCM 412;Acetamide,N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]-; |
EINECS: | 604-604-1 |
Density: | 1.455 g/cm3 |
Melting Point: | 138-140 °C |
Boiling Point: | 556.8 °C at 760 mmHg |
Flash Point: | 290.5 °C |
Appearance: | yellow solid |
PSA: | 54.12000 |
LogP: | 3.00850 |
The 2-Bromomelatonin, with the CAS registry number 142959-59-9, is also known as Acetamide, N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]-. It belongs to the product categories of Agro Products; Agonist. This chemical's molecular formula is C13H15BrN2O2 and molecular weight is 311.17. What's more, its IUPAC name is N-[2-(2-Bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide. Besides, 2-Bromomelatonin is a melatonin agonist with high affinity for chicken brain membrane melatonin receptors (Ki=0.031nM) in a comptetition radioligand binding assay using 2-[125I]iodomelatonin.
Physical properties about 2-Bromomelatonin are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.24; (6)ACD/BCF (pH 7.4): 12.24; (7)ACD/KOC (pH 5.5): 209.11; (8)ACD/KOC (pH 7.4): 209.11; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.47 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 75.33 cm3; (15)Molar Volume: 213.8 cm3; (16)Polarizability: 29.86×10-24 cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.455 g/cm3; (19)Flash Point: 290.5 °C; (20)Enthalpy of Vaporization: 83.85 kJ/mol; (21)Boiling Point: 556.8 °C at 760 mmHg; (22)Vapour Pressure: 1.96E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCc2c1cc(OC)ccc1nc2Br)C
(2) InChI: InChI=1/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
(3) InChIKey: FNHLXIXCQDGUCQ-UHFFFAOYAC