2-(2-Aminothiazole-4-yl)-2-methoxyiminoacetic acid

The 2-(2-aminothiazole-4-yl)-2-methoxyiminoacetic acid, with the CAS registry number 65872-41-5, has the IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid. Being a kind of off-white to beige powder, its product categories are including Organic acids; Cephalosporins; Building Blocks; Heterocyclic Building Blocks; Thiazoles.

The characteristics of this chemical are as follows: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.66; (4)ACD/LogD (pH 7.4): -3.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 92.26; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 46.38 cm³; (15)Molar Volume: 121.5 cm³; (16)Polarizability: 18.38 ×10^-24 cm³; (17)Surface Tension: 69 dyne/cm; (18)Density: 1.65 g/cm³; (19)Flash Point: 210.9 °C; (20)Enthalpy of Vaporization: 71.65 kJ/mol; (21)Boiling Point: 425.1 °C at 760 mmHg; (22)Vapour Pressure: 5.53E-08 mmHg at 25°C; (23)Exact Mass: 201.020812; (24)MonoIsotopic Mass: 201.020812; (25)Topological Polar Surface Area: 126; (26)Heavy Atom Count: 13; (27)Complexity: 233.

The prouduction method of this chemical are as below: (2-amino-thiazol-4-yl)-methoxyimino-thioacetic acid S-benzothiazol-2-yl ester could react to produce 2-(2-aminothiazole-4-yl)-2-methoxyiminoacetic acid. This reaction could happen in the presence of the reagent of (nBu₃Sn)₂ O and the solvent of acetonitrile, and it needs the reaction time of 2 hours and the reaction temperature of 80 ℃.

As to its usage, it is widely applied in the pharmaceutics. It could be used as the intermediate of antibiotic, for being the side [lateral] chain of cefotaxime sodium for injection, ceftriaxone and Ceftazidime.

When you are dealing with this chemical, you should be very cautious. This is a kind of irritant  chemical, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection and then avoid contacting with skin and eyes. And then if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CON=C(C1=CSC(=N1)N)C(=O)O
(2)Isomeric SMILES: CO/N=C(\C1=CSC(=N1)N)/C(=O)O
(3)InChI: InChI=1S/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)/b9-4+
(4)InChIKey: NLARCUDOUOQRPB-RUDMXATFSA-N