Basic information
- Name:
Glycine,N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester
- Superlist Name:
- Methyl N-(tert-butoxycarbonyl)glycinate
- CAS No.:
31954-27-5
- Molecular Structure:
![Molecular Structure of 31954-27-5 (Glycine,N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester)](http://www.lookchem.com/300w/2010/0620/31954-27-5.jpg)
- Formula:
- C8H15NO4
- Molecular Weight:
- 189.21
- Synonyms:
- Glycine,N-carboxy-, N-tert-butyl methyl ester (6CI);(tert-Butoxycarbonylamino)aceticacid methyl ester;BOC-glycine methyl ester;MethylN-[[(1,1-dimethylethyl)oxy]carbonyl]glycinate;N-(Carbo-tert-butyloxy)glycinemethyl ester;N-(tert-Butoxycarbonyl)glycine methyl ester;N-Boc-glycine methylester;
- Density:
- 1.072 g/cm3
- Boiling Point:
- 266.8 °C at 760 mmHg
- Flash Point:
- 115.2 °C
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Specification
The Glycine,N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester, with the CAS registry number 31954-27-5, has the systematic name of methyl N-(tert-butoxycarbonyl)glycinate. It belongs to the following product categories: Amino Acid Derivatives; Glycine; Peptide Synthesis; Miscellaneous. And the molecular formula of the chemical is C8H15NO4.
The characteristics of Glycine,N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester are as followings: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.94; (6)ACD/BCF (pH 7.4): 4.94; (7)ACD/KOC (pH 5.5): 109.23; (8)ACD/KOC (pH 7.4): 109.21; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 46.22 cm3; (15)Molar Volume: 176.4 cm3; (16)Polarizability: 18.32×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 1.072 g/cm3; (19)Flash Point: 115.2 °C; (20)Enthalpy of Vaporization: 50.48 kJ/mol; (21)Boiling Point: 266.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00845 mmHg at 25°C.
Preparation of Glycine,N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester: This chemical can be prepared by carbonazidic acid tert-butyl ester and glycine methyl ester; hydrochloride. The reaction will need reagent N-methylmorpholine, and the menstruum ethyl acetate. And the yield is about 57%.
Uses of Glycine,N-[(1,1-dimethylethoxy)carbonyl]-, methyl ester: It can be used to produce N-(tert-butoxycarbonyl)-2-aminoethanol. This reaction will need reagent anhydrous lithium chloride, sodium borohydride, and the menstruum tetrahydrofuran and ethanol. And the yield is about 70%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCC(=O)OC
(2)InChI: InChI=1/C8H15NO4/c1-8(2,3)13-7(11)9-5-6(10)12-4/h5H2,1-4H3,(H,9,11)
(3)InChIKey: PHUZOEOLWIHIKH-UHFFFAOYAZ