Name: N-BENZYL-2-NITRO-1 H-IMIDAZOLE-1-ACETAMIDE
SKU: 22994-85-0

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Basic Information

Molecular Structure:
CAS No.:	22994-85-0
Name:	N-BENZYL-2-NITRO-1 H-IMIDAZOLE-1-ACETAMIDE
Article Data:	2

Formula:	C₁₂H₁₂N₄O₃
Molecular Weight:	260.252
Synonyms:	Imidazole-1-acetamide,N-benzyl-2-nitro- (8CI);Benznidazol;Benznidazole;Benzonidazol;Benzonidazole;N-Benzyl-2-nitroimidazol-1-yl-acetamide;NSC 299972;Radanil;Ro07-1051;Ro 71051;Rochagan;
Density:	1.35 g/cm³
Melting Point:	189-192 °C
Solubility:	400 mg/L at 37 °C in water
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	92.74000
LogP:	2.02180

Synthetic route

: 22994-85-0
benznidazole

: 124762-95-4, 124762-96-5
N-benzyl-(2'-amino-4',5'-dihydro-4',5'-dihydroxy-1'-imidazoyl) acetamide

Conditions

Conditions	Yield
With phosphate buffer; sodium chloride Mechanism; electrochemical reduction, pH=6.5-7.5;
With phosphate buffer; sodium chloride electrochemical reduction pH 6.5-7.5;

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Specification

The IUPAC name of Benznidazole is N-benzyl-2-(2-nitroimidazol-1-yl)acetamide. With the CAS registry number 22994-85-0, it is also named as 2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide. The product's categories are Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Imidazoles. Besides, it should be stored in a closed, ventilated, cool and dry place. This chemical is an antiparasitic medication used in the treatment of Chagas disease. In addition, its molecular formula is C₁₂H₁₂N₄O₃ and molecular weight is 260.25.

The other characteristics of Benznidazole can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 2.89; (6)ACD/BCF (pH 7.4): 2.89; (7)ACD/KOC (pH 5.5): 74.48; (8)ACD/KOC (pH 7.4): 74.48; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 83.95 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 69.32 cm³; (15)Molar Volume: 191.6 cm³; (16)Polarizability: 27.48×10^-24cm³; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.35 g/cm³; (19)Melting Point: 189-192 °C; (20)Water Solubility: 400 mg/L at 37 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1nccn1CC(=O)NCc2ccccc2
(2)InChI: InChI=1/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
(3)InChIKey: CULUWZNBISUWAS-UHFFFAOYAD