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| CAS No.: | 89711-08-0 |
|---|---|
| Name: | T-BUTYL N-(2-OXOETHYL)CABAMATE |
| Molecular Structure: | |
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| Formula: | C7H13NO3 |
| Molecular Weight: | 159.185 |
| Synonyms: | Carbamicacid, (2-oxoethyl)-, 1,1-dimethylethyl ester (9CI);(2-Oxoethyl)carbamic acidtert-butyl ester;(2-Oxoethyl)carbamic acid tert-butyl ester;(tert-Butoxycarbonylamino)acetaldehyde;2-(tert-Butoxycarbonylamino)ethanal;2-[(tert-Butoxycarbonyl)amino]acetaldehyde;N-(2-Oxoethyl)carbamic acidtert-butyl ester;N-(tert-Butoxycarbonyl)aminoacetaldehyde;N-(tert-Butyloxycarbonyl)aminoacetaldehyde;N-Boc-2-aminoacetaldehyde;N-Boc-glycinal;N-tert-Butoxycarbonylglycinal;tert-Butyl N-(2-oxoethyl)carbamate; |
| Density: | 1.035 g/cm3 |
| Boiling Point: | 237.2 °C at 760 mmHg |
| Flash Point: | 97.3 °C |
| PSA: | 55.40000 |
| LogP: | 1.10090 |
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Specification
The Carbamic acid,N-(2-oxoethyl)-, 1,1-dimethylethyl ester, with CAS registry number 89711-08-0, belongs to the following product categories: (1)N-BOC; (2)Pharmacetical. It has the systematic name of tert-butyl (2-oxoethyl)carbamate. This chemical should be stored at the temperature of -20°C.
Physical properties of Carbamic acid,N-(2-oxoethyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.76; (6)ACD/BCF (pH 7.4): 2.76; (7)ACD/KOC (pH 5.5): 71.93; (8)ACD/KOC (pH 7.4): 71.93; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 40 cm3; (15)Molar Volume: 153.7 cm3; (16)Polarizability: 15.85×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Enthalpy of Vaporization: 47.4 kJ/mol; (19)Vapour Pressure: 0.0454 mmHg at 25°C.
Preparation: this chemical can be prepared by N-(tert-butoxycarbonyl)-2-aminoethanol. This reaction will need reagents Et3N, sulfur trioxide-pyridine complex and solvents CH2Cl2, dimethylsulfoxide. The reaction time is 10 min with reaction temperature of 35 ℃. The yield is about 42%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCC=O
(2)InChI: InChI=1/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)
(3)InChIKey: ACNRTYKOPZDRCO-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H13NO3/c1-7(2,3)11-6(10)8-4-5-9/h5H,4H2,1-3H3,(H,8,10)
(5)Std. InChIKey: ACNRTYKOPZDRCO-UHFFFAOYSA-N