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31478-45-2

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Basic Information
CAS No.: 31478-45-2
Name: bamnidazole
Article Data: 3
Molecular Structure:
Molecular Structure of 31478-45-2 (bamnidazole)
Formula: C7H10N4O4
Molecular Weight: 214.181
Synonyms: 1H-Imidazole-1-ethanol,2-methyl-5-nitro-, carbamate (ester) (9CI);Imidazole-1-ethanol,2-methyl-5-nitro-, carbamate (ester) (8CI);Bamnidazole;NSC 329676;RP 20578;
EINECS: 250-650-6
Density: 1.55 g/cm3
Boiling Point: 513.9 °C at 760 mmHg
Flash Point: 264.6 °C
PSA: 115.96000
LogP: 1.41850
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Specification

The 1H-Imidazole-1-ethanol,2-methyl-5-nitro-, 1-carbamate, with the CAS registry number 31478-45-2, is also known as 2-Methyl-5-nitroimidazole-1-ethanol carbamate (ester). Its EINECS registry number is 250-650-6. This chemical's molecular formula is C7H10N4O4 and molecular weight is 214.1787. Its IUPAC name is called 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbamate. This chemical's classification code is Antiprotozoal [Trichomonas].

Physical properties of 1H-Imidazole-1-ethanol,2-methyl-5-nitro-, 1-carbamate: (1)ACD/LogP: -0.28; (2)ACD/LogD (pH 5.5): -0.28; (3)ACD/LogD (pH 7.4): -0.28; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.7; (7)ACD/KOC (pH 7.4): 16.71; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.63; (12)Molar Refractivity: 48.89 cm3; (13)Molar Volume: 137.3 cm3; (14)Surface Tension: 67.4 dyne/cm; (15)Density: 1.55 g/cm3; (16)Flash Point: 264.6 °C; (17)Enthalpy of Vaporization: 78.54 kJ/mol; (18)Boiling Point: 513.9 °C at 760 mmHg; (19)Vapour Pressure: 1.13E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC=C(N1CCOC(=O)N)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H10N4O4/c1-5-9-4-6(11(13)14)10(5)2-3-15-7(8)12/h4H,2-3H2,1H3,(H2,8,12)
(3)InChIKey: JOVXEDBYAWFQQX-UHFFFAOYSA-N