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L-Aspartic acid di-tert-butyl ester hydrochloride

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L-Aspartic acid di-tert-butyl ester hydrochloride

EINECS 274-664-7
CAS No. 1791-13-5 Density N/A
PSA 78.62000 LogP 2.88950
Solubility N/A Melting Point 152-155 °C
Formula C12H24ClNO4 Boiling Point 339.8 °C at 760 mmHg
Molecular Weight 281.78 Flash Point 159.3 °C
Transport Information N/A Appearance white powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1791-13-5 (H-ASP(OTBU)-OTBU HCL) Hazard Symbols N/A

Asparticacid, di-tert-butyl ester, hydrochloride (7CI);Aspartic acid, di-tert-butylester, hydrochloride, L- (8CI);L-Aspartic acid, bis(1,1-dimethylethyl) ester,hydrochloride (9CI);L-Aspartic acid di-tert-butyl ester hydrochloride;H-Asp(OtBu)-OtBu.HCl;H-D-Asp(otBu)-OtBu·HCl;

Article Data 2

L-Aspartic acid di-tert-butyl ester hydrochloride Specification

The L-Aspartic acid,1,4-bis(1,1-dimethylethyl) ester, hydrochloride (1:1), with the CAS registry number 1791-13-5, is also known as L-Aspartic acid di-tert-butyl ester hydrochloride. It belongs to the product categories of Amino Acids Derivatives; Amino Acids; Aspartic Acid [Asp, D]; Amino Acids and Derivatives; Amino Acid Derivatives; A - H; Amino Acids; Modified Amino Acids. This chemical's molecular formula is C12H24ClNO4 and molecular weight is 281.78. What's more, its systematic name is called Ditert-butyl (2S)-2-aminobutanedioate hydrochloride.It is white powder.

Physical properties about L-Aspartic acid,1,4-bis(1,1-dimethylethyl) ester, hydrochloride (1:1) are: (1) ACD/LogP: 2.31; (2) # of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4) ACD/LogD (pH 7.4): 2.3; (5) #H bond acceptors: 5; (6) #H bond donors: 2; (7) #Freely Rotating Bonds: 8; (8) Polar Surface Area: 78.62 Å2; (9) Flash Point: 159.3 °C; (10) Enthalpy of Vaporization: 59.49 kJ/mol; (11) Boiling Point: 339.8 °C at 760 mmHg; (12) Vapour Pressure: 6.39E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
(2) InChI: InChI=1/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m0./s1

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