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| CAS No.: | 86347-14-0 |
|---|---|
| Name: | Medetomidine |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C13H16N2 |
| Molecular Weight: | 200.283 |
| Synonyms: | 1H-Imidazole,4-[1-(2,3-dimethylphenyl)ethyl]- (9CI);Domtor;Medetomidine;dl-Medetomidine; |
| EINECS: | 1592732-453-0 |
| Density: | 1.053 g/cm3 |
| Melting Point: | 151.5 - 152.5oC |
| Boiling Point: | 381.9 °C at 760 mmHg |
| Flash Point: | 191.3 °C |
| PSA: | 28.68000 |
| LogP: | 3.17830 |
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Specification
The 1H-Imidazole, 5-[1-(2, 3-dimethylphenyl)ethyl]-, with the CAS registry number of 86347-14-0, is also known as Medetomidine and 4-[1-(2, 3-Dimethylphenyl)ethyl]-1H-imidazole. This chemical's molecular formula is C13H16N2 and molecular weight is 200.2795. What's more, its IUPAC name is 5-[1-(2, 3-Dimethylphenyl)ethyl]-1H-imidazole. This chemical's classification codes are Adrenergic Agents; Adrenergic Agonists; Adrenergic Alpha-agonists; Analgesics; Analgesics, Non-narcotic; Central Nervous System Agents; Central Nervous System Depressants; Hypnotics and Sedatives; Neurotransmitter Agents; Peripheral Nervous System Agents; Sensory System Agents.
Physical properties about 1H-Imidazole, 5-[1-(2, 3-dimethylphenyl)ethyl]- are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 4.96; (6)ACD/BCF (pH 7.4): 98.09; (7)ACD/KOC (pH 5.5): 43.05; (8)ACD/KOC (pH 7.4): 851.05; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 62.37 cm3; (15)Molar Volume: 190.1 cm3; (16)Polarizability: 24.72×10-24 cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.053 g/cm3; (19)Flash Point: 191.3 °C; (20)Enthalpy of Vaporization: 60.55 kJ/mol; (21)Boiling Point: 381.9 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1cc(nc1)C(c2c(c(ccc2)C)C)C
(2) InChI: InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)
(3) InChIKey: CUHVIMMYOGQXCV-UHFFFAOYAH