Basic information
- Name:
L-Aspartic acid,4-methyl ester, hydrochloride (1:1)
- Superlist Name:
- beta-Methyl L-aspartate hydrochloride
- CAS No.:
16856-13-6
- Molecular Structure:
- Formula:
- C5H9NO4.HCl
- Molecular Weight:
- 183.59
- Synonyms:
- Asparticacid, 4-methyl ester, hydrochloride, L- (6CI,7CI,8CI);L-Aspartic acid,4-methyl ester, hydrochloride (9CI);L-Aspartic acid b-methyl ester hydrochloride;H-Asp(OMe)-OH·HCl;
- EINECS:
- 240-880-5
- Melting Point:
- 191-193 °C
- Boiling Point:
- 301.7 °C at 760mmHg
- Flash Point:
- 136.3 °C
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Specification
The L-Aspartic acid,4-methyl ester, hydrochloride (1:1) is an organic compound with the formula C5H9NO4.HCl. The IUPAC name of this chemical is 2-amino-4-methoxy-4-oxobutanoic acid hydrochloride. With the CAS registry number 16856-13-6, it is also named as 4-Methyl hydrogen L-aspartate HCl. The product's categories are Aspartic acid [Asp, D]; Amino Acids and Derivatives; Amino hydrochloride; A - H; Amino Acids; Modified Amino Acids. It is used as peptide reagent.
The other characteristics of L-Aspartic acid,4-methyl ester, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (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: 3; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 136.3 °C; (13)Enthalpy of Vaporization: 59.61 kJ/mol; (14)Boiling Point: 301.7 °C at 760 mmHg; (15)Vapour Pressure: 0.000242 mmHg at 25°C; (16)Rotatable Bond Count: 4; (17)Exact Mass: 183.029836; (18)MonoIsotopic Mass: 183.029836; (19)Topological Polar Surface Area: 89.6; (20)Heavy Atom Count: 11; (21)Complexity: 145.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C(OC)C[C@H](N)C(O)=O
2. InChI:InChI=1/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1