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| CAS No.: | 25456-86-4 |
|---|---|
| Name: | L-Asparagine tert-butyl ester |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H16N2O3 |
| Molecular Weight: | 188.227 |
| Synonyms: | Asparagine,tert-butyl ester, L- (8CI);Asparagine tert-butyl ester;L-Asparaginetert-butyl ester;NSC 186917;H-Asn-OtBu; |
| Density: | 1.113 g/cm3 |
| Boiling Point: | 340.2 °C at 760 mmHg |
| Flash Point: | 168 °C |
| Appearance: | Crystalline |
| Risk Codes: | 52 |
| PSA: | 95.41000 |
| LogP: | 0.93140 |
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Specification
The L-Asparagine,1,1-dimethylethyl ester is an organic compound with the formula C8H16N2O3. The IUPAC name of this product is tert-butyl 2,4-diamino-4-oxobutanoate. With the CAS registry number 25456-86-4, it is also named as tert-Butyl L-asparaginate; H-Asn-OtBu; L-Asparagine tert-butyl ester. The product's categories are asparagine [Asn, N], amino acids and derivatives. It is used as Asn amino acid derivatives in Peptide synthesis.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5.96; (6)ACD/KOC (pH 7.4): 22.74; (7)#H bond acceptors: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.478; (11)Molar Refractivity: 47.91 cm3; (12)Molar Volume: 168.9 cm3; (13)Polarizability: 18.99×10-24 cm3; (14)Surface Tension: 42.2 dyne/cm; (15)Enthalpy of Vaporization: 58.37 kJ/mol; (16)Vapour Pressure: 8.76E-05 mmHg at 25°C; (17)Rotatable Bond Count: 5; (18)Tautomer Count: 2; (19)Exact Mass: 188.116092; (20)MonoIsotopic Mass: 188.116092; (21)Topological Polar Surface Area: 95.4; (22)Heavy Atom Count: 13; (23)Complexity: 208.
People can use the following data to convert to the molecule structure. SMILES: O=C(OC(C)(C)C)[C@@H](N)CC(=O)N; InChI: InChI=1/C8H16N2O3/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H2,10,11)/t5-/m0/s1; InChIKey: VLLGKVRQXXHELH-YFKPBYRVBX. L-Asparagine,1,1-dimethylethyl ester has many suppliers, such as GL Biochem (Shanghai) Ltd., Dalian Bio Integration Technology, Inc and Richu China Co., Ltd.. The price of this product changes with the market.