CAS No.42116-76-7,carnidazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	42116-76-7
Name:	carnidazole
Article Data:	3

Formula:	C₈H₁₂N₄O₃S
Molecular Weight:	244.274
Synonyms:	Carbamothioicacid, [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester (9CI);Carnidazole;Me 108;NSC 293873;R 25831;Spartrix;(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamothioic acid O-methyl ester;[2-(2-Methyl-5-nitro-imidazol-1-yl)-ethyl]-thiocarbamic acid O-methyl ester;[2-(2-Methyl-5-nitro-imidazol-1-yl)-ethyl]-thiocarbamic acid O-methyl ester (Carnidazole);O-methyl hydrogen [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbonimidothioate;O-Methyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamothioate;methanethiol, 1-methoxy-1-[[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]imino]-, (Z)-;carbamothioic acid, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester;
EINECS:	255-663-0
Density:	1.42 g/cm³
Boiling Point:	422.8 °C at 760 mmHg
Flash Point:	209.5 °C
PSA:	116.99000
LogP:	1.53470

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Specification

The Carbamothioic acid,N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester, with the CAS registry number 42116-76-7, is also known as (2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamothioic acid O-methyl ester. Its EINECS number is 255-663-0. This chemical's molecular formula is C₈H₁₂N₄O₃S and molecular weight is 244.27. What's more, its systematic name is O-methyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]thiocarbamate. Its classification codes are: (1)Antiprotozoal; (2)Mutation data.

Physical properties of Carbamothioic acid,N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester are: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 2.09; (6)ACD/BCF (pH 7.4): 2.09; (7)ACD/KOC (pH 5.5): 58.9; (8)ACD/KOC (pH 7.4): 58.96; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 108.2 Å²; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 60.93 cm³; (15)Molar Volume: 171.9 cm³; (16)Polarizability: 24.15×10^-24 cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 209.5 °C; (20)Enthalpy of Vaporization: 67.7 kJ/mol; (21)Boiling Point: 422.8 °C at 760 mmHg; (22)Vapour Pressure: 2.35E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [O-][N+](=O)c1cnc(n1CCNC(=S)OC)C
(2)InChI: InChI=1/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)
(3)InChIKey: OVEVHVURWWTPFC-UHFFFAOYAL