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CAS No.: | 28057-52-5 |
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Name: | H-ASP-NH2 H2O |
Molecular Structure: | |
Formula: | C4H8N2O3 |
Molecular Weight: | 132.119 |
Synonyms: | L-Aspartic acid amide;(3S)-4-Amino-3-ammonio-4-oxobutanoate;(3S)-3,4-Diamino-4-oxobutanoic acid;Isoasparagine; |
Density: | 1.404 g/cm3 |
Boiling Point: | 404.4 °C at 760 mmHg |
Flash Point: | 198.4 °C |
PSA: | 106.41000 |
LogP: | -0.32570 |
The Butanoic acid,3,4-diamino-4-oxo-,(3S)-, with the CAS registry number of 28057-52-5, is also known as L-Aspartic acid amide. The molecular formula of this chemical is C4H8N2O3 and its molecular weight is 132.12. What's more, its systematic name is (3S)-4-Amino-3-ammonio-4-oxobutanoate. In addition, it should be stored at -20 °C.
Physical properties about Butanoic acid,3,4-diamino-4-oxo-,(3S)- are: (1)ACD/LogP: -1.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.85; (4)ACD/LogD (pH 7.4): -4.21; (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: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.61 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 29.2 cm3; (15)Molar Volume: 94 cm3; (16)Polarizability: 11.57×10-24 cm3; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 1.404 g/cm3; (19)Flash Point: 198.4 °C; (20)Enthalpy of Vaporization: 71.96 kJ/mol; (21)Boiling Point: 404.4 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)C[C@@H](C(=O)N)[NH3+]
(2) InChI: InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
(3) InChIKey: PMLJIHNCYNOQEQ-REOHCLBHBD