CAS No.1187-91-3,DL-Aspartic acid hemimagnesium salt Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1187-91-3
Name:	DL-Aspartic acid hemimagnesium salt
Article Data:	1

Formula:	2(C₄H₆NO₄)^.Mg
Molecular Weight:	155.393
Synonyms:	Asparticacid, magnesium salt, DL- (8CI);DL-Aspartic acid, magnesium salt (2:1);
EINECS:	214-702-1
Boiling Point:	264.1oC at 760 mmHg
Flash Point:	113.5oC
Appearance:	COA
PSA:	78.62000
LogP:	-0.58090

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Specification

The systematic name of Aspartic acid,magnesium salt (2:1) is magnesium hydrogen (2S)-2-aminobutanedioate (1:2:2). With the CAS registry number 1187-91-3 and EINECS 214-702-1, it is also named as Magnesium dihydrogen di-DL-aspartate. The product's categories are Amino Acids; Biochemicals and Reagents. The formula is 2(C₄H₆NO₄)^.Mg and the molecular weight is 288.50.

The other characteristics of Aspartic acid,magnesium salt (2:1) can be summarized as: (1)ACD/LogP: -0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.1 ; (4)ACD/LogD (pH 7.4): -4.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 77.84 Å²; (13)Flash Point: 113.5 °C; (14)Enthalpy of Vaporization: 55.26 kJ/mol; (15)Boiling Point: 264.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00289 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:[H+].[H+].[Mg+2].[O-]C(=O)C[C@H](N)C([O-])=O.[O-]C(=O)C[C@H](N)C([O-])=O
2. InChI:InChI=1/2C4H7NO4.Mg/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1
3. InChIKey:RXMQCXCANMAVIO-PWCSPVDTBG
4. Std. InChI:InChI=1S/2C4H7NO4.Mg/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1
5. Std. InChIKey:RXMQCXCANMAVIO-CEOVSRFSSA-L