DIMETHYL (BOC-AMINO)MALONATE

The Propanedioic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1,3-dimethyl ester, with CAS registry number 61172-70-1, has the systematic name of dimethyl [(tert-butoxycarbonyl)amino]propanedioate. This chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C₁₀H₁₇NO₆. When use this chemical, do not breathe vapour and avoid contact with skin and eyes.

Physical properties of Propanedioic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1,3-dimethyl ester: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.64; (6)ACD/BCF (pH 7.4): 11.6; (7)ACD/KOC (pH 5.5): 201.66; (8)ACD/KOC (pH 7.4): 200.91; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 82.14 Å²; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 57.22 cm³; (15)Molar Volume: 213.2 cm³; (16)Polarizability: 22.68×10^-24cm³; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.159 g/cm³; (19)Flash Point: 154.7 °C; (20)Enthalpy of Vaporization: 57.49 kJ/mol; (21)Boiling Point: 332.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000149 mmHg at 25°C.

Preparation: this chemical can be prepared by di(tert-butyl) carbonate and amino-malonic acid dimethyl ester; hydrochloride. This reaction will need reagent 1M aq. KHCO₃. The reaction time is 24 hour(s). The yield is about 81%.

Uses of Propanedioic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1,3-dimethyl ester: it can be used to produce 2-tert-butoxycarbonylamino-malonic acid monomethyl ester. This reaction will need reagent KOH and solvent ethanol. The reaction temperature is 0 ℃.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(C(=O)OC)C(=O)OC
(2)InChI: InChI=1/C10H17NO6/c1-10(2,3)17-9(14)11-6(7(12)15-4)8(13)16-5/h6H,1-5H3,(H,11,14)
(3)InChIKey: UIQVFHUDWIETEY-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H17NO6/c1-10(2,3)17-9(14)11-6(7(12)15-4)8(13)16-5/h6H,1-5H3,(H,11,14)
(5)Std. InChIKey: UIQVFHUDWIETEY-UHFFFAOYSA-N