4-Thiazoleacetic acid,2-amino- (29676-71-9)

The 4-Thiazoleacetic acid,2-amino-, with the CAS registry number 29676-71-9, has the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)acetic acid. For being a kind of almost white to light beige crystalline powder, it is insoluble in water. As to its usage, it is usually applied in the production of cephalosporins, and also the intermediate of cefotiam. Besides, its product categories are including Nitrogen cyclic compounds; Sulphur Derivatives; Organic acids; Heterocyclic Compounds; (intermediate of cefotiam); Cephalosporins; Building Blocks; Heterocyclic Building Blocks; Thiazoles.

The characteristics of this chemical are as follows: (1)ACD/LogP: -0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.54; (4)ACD/LogD (pH 7.4): -3.52; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.67; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 38.07 cm³; (15)Molar Volume: 101.8 cm³; (16)Polarizability: 15.09 ×10^-24 cm³; (17)Surface Tension: 84.4 dyne/cm; (18)Density: 1.552 g/cm³; (19)Flash Point: 195.1 °C; (20)Enthalpy of Vaporization: 68.51 kJ/mol; (21)Boiling Point: 399 °C at 760 mmHg; (22)Vapour Pressure: 4.4E-07 mmHg at 25°C; (23)Exact Mass: 158.014998; (24)MonoIsotopic Mass: 158.014998; (25)Topological Polar Surface Area: 104; (26)Heavy Atom Count: 10; (27)Complexity: 142.

The production method of this chemical is below: chloro or ethyl bromoacetylacetate could have the condensation with thiocarbamide, and then go through the hydrolysis to get this chemical.

When you are dealing with this chemical, you should be very careful. This is irritant which may cause inflammation to the skin or other mucous membranes, and it is irritating to eyes, respiratory system and skin. Therefore, you should take the following instructions. Wear suitable protective clothing and gloves, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=C(N=C(S1)N)CC(=O)O
(2)InChI: InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)
(3)InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N