4-(2-TERT-BUTOXYCARBONYLAMINO-ETHOXY)-BENZOIC ACID

The Benzoic acid,4-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethoxy]-, with CAS registry number 168892-66-8, belongs to the following product category: Pharmacetical. It has the systematic name of 4-{2-[(tert-butoxycarbonyl)amino]ethoxy}benzoic acid. This chemical should be stored at the temperature of 0-5°C. And the chemical formula of this chemical is C₁₄H₁₉NO₅.

Physical properties of Benzoic acid,4-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethoxy]-: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 6.83; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 66.64; (8)ACD/KOC (pH 7.4): 1.51; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 65.07 Å²; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 72.99 cm³; (15)Molar Volume: 237.3 cm³; (16)Polarizability: 28.93×10^-24cm³; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.185 g/cm³; (19)Flash Point: 229.7 °C; (20)Enthalpy of Vaporization: 75.45 kJ/mol; (21)Boiling Point: 456.2 °C at 760 mmHg; (22)Vapour Pressure: 4.1E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-(2-tert-butoxycarbonylamino-ethoxy)-benzoic acid methyl ester. This reaction will need reagent 1 N NaOH and solvent ethanol. The reaction time is 20 hour(s) with reaction temperature of 20 ℃. The yield is about 47%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCCOc1ccc(cc1)C(=O)O
(2)InChI: InChI=1/C14H19NO5/c1-14(2,3)20-13(18)15-8-9-19-11-6-4-10(5-7-11)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
(3)InChIKey: COIQSXDNBXSYMY-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-8-9-19-11-6-4-10(5-7-11)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
(5)Std. InChIKey: COIQSXDNBXSYMY-UHFFFAOYSA-N