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CAS No.: | 216959-34-1 |
---|---|
Name: | ETHYL N-(TERT-BUTOXYCARBONYL)OXAMATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H15NO5 |
Molecular Weight: | 217.222 |
Synonyms: | Aceticacid, [[(1,1-dimethylethoxy)carbonyl]amino]oxo-, ethyl ester (9CI);EthylN-tert-butoxycarbonyloxamate; |
Density: | 1.142g/cm3 |
Melting Point: | 115-120°C |
Boiling Point: | 132-136 °C (0.1 mmHg) |
Appearance: | Clear colorless to pale yellow liquid |
Hazard Symbols: | Xi; Xn |
Risk Codes: | 36/37/38-22 |
Safety: | 26-36 |
PSA: | 81.70000 |
LogP: | 0.99170 |
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The Acetic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-, ethyl ester, with CAS registry number 216959-34-1, belongs to the following product categories: (1)N-BOC; (2)Amine ProtectionProtection and Derivatization; (3)Others; (4)Peptide Synthesis; (5)Protecting and Derivatizing Reagents; (6)Specialty Synthesis. It has the systematic name of ethyl [(tert-butoxycarbonyl)amino](oxo)acetate. This chemical is a kind of clear colorless to pale yellow liquid. And it should be stored at the temperature of −20°C.
Physical properties of Acetic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-, ethyl ester: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 4.51; (6)ACD/BCF (pH 7.4): 3.6; (7)ACD/KOC (pH 5.5): 102.18; (8)ACD/KOC (pH 7.4): 81.62; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.91 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 50.88 cm3; (15)Molar Volume: 190 cm3; (16)Polarizability: 20.17×10-24cm3; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.142 g/cm3.
Preparation: this chemical can be prepared by 2-methyl-propan-2-ol and ethoxalyl isocyanate. This reaction will need reagent toluene. The reaction temperature is 40 ℃.
When you are using this chemical, please be cautious about it as the following:
The Acetic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-, ethyl ester irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(=O)C(=O)OCC
(2)InChI: InChI=1/C9H15NO5/c1-5-14-7(12)6(11)10-8(13)15-9(2,3)4/h5H2,1-4H3,(H,10,11,13)
(3)InChIKey: DSDQWJVXMDHQLK-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H15NO5/c1-5-14-7(12)6(11)10-8(13)15-9(2,3)4/h5H2,1-4H3,(H,10,11,13)
(5)Std. InChIKey: DSDQWJVXMDHQLK-UHFFFAOYSA-N