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| CAS No.: | 17833-53-3 |
|---|---|
| Name: | N-METHYL-DL-ASPARTIC ACID |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C5H9NO4 |
| Molecular Weight: | 147.131 |
| Synonyms: | Asparticacid, N-methyl-, DL- (8CI);DL-Aspartic acid, N-methyl-;DL-N-Methylasparticacid;N-Methyl-DL-aspartate;N-Methyl-DL-aspartic acid; |
| Density: | 1.343 g/cm3 |
| Boiling Point: | 258.2 °C at 760 mmHg |
| Flash Point: | 110 °C |
| Solubility: | H2 O: 25 mg/mL, clear, colorless |
| Safety: | 22-24/25 |
| PSA: | 86.63000 |
| LogP: | -0.47540 |
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Specification
The Aspartic acid,N-methyl-, with the CAS registry number 17833-53-3, has the systematic name of N-methylaspartic acid. It is also called 2-(methylamino)butanedioic acid. And the molecular formula of the chemical is C5H9NO4. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of Aspartic acid,N-methyl- are as followings: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.85; (4)ACD/LogD (pH 7.4): -3.94; (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: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 31.89 cm3; (15)Molar Volume: 109.5 cm3; (16)Polarizability: 12.64×10-24cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 110 °C; (20)Enthalpy of Vaporization: 54.59 kJ/mol; (21)Boiling Point: 258.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0042 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CC(NC)C(=O)O
(2)InChI: InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
(3)InChIKey: HOKKHZGPKSLGJE-UHFFFAOYAN