2-AMINOTHIOPHENE-3-CARBOXYLIC ACID T-BUTYL ESTER

The 3-Thiophenecarboxylicacid, 2-amino-, 1,1-dimethylethyl ester, with CAS registry number 59739-05-8, belongs to the following product categories: (1)Thiophene & Benzothiophene; (2)Miscellaneous. It has the systematic name of tert-butyl 2-aminothiophene-3-carboxylate. And the chemical formula of this chemical is C₉H₁₃NO₂S.

Physical properties of 3-Thiophenecarboxylicacid, 2-amino-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 96; (6)ACD/BCF (pH 7.4): 96; (7)ACD/KOC (pH 5.5): 912; (8)ACD/KOC (pH 7.4): 912; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 80.56 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 54.511 cm³; (15)Molar Volume: 168.654 cm³; (16)Polarizability: 21.61×10^-24cm³; (17)Surface Tension: 44.485 dyne/cm; (18)Density: 1.182 g/cm³; (19)Flash Point: 128.97 °C; (20)Enthalpy of Vaporization: 52.896 kJ/mol; (21)Boiling Point: 289.64 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

Preparation: this chemical can be prepared by [1,4]dithiane-2,5-diol and cyanoacetic acid tert-butyl ester. This reaction will need reagent Et₃N and solvent dimethylformamide. The reaction time is 75 min with reaction temperature of 45 ℃. The yield is about 58%.

Uses of 3-Thiophenecarboxylicacid, 2-amino-, 1,1-dimethylethyl ester: it can be used to produce 2-(3-isopropyl-ureido)-thiophene-3-carboxylic acid tert-butyl ester. This reaction will need reagent pyridine. The reaction time is 19 hour(s) with reaction temperature of 50 ℃. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)c1c(scc1)N
(2)InChI: InChI=1/C9H13NO2S/c1-9(2,3)12-8(11)6-4-5-13-7(6)10/h4-5H,10H2,1-3H3
(3)InChIKey: MMDNHEKRFNBVIM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)6-4-5-13-7(6)10/h4-5H,10H2,1-3H3
(5)Std. InChIKey: MMDNHEKRFNBVIM-UHFFFAOYSA-N