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| CAS No.: | 83168-64-3 |
|---|---|
| Name: | 3-Aminobutane-1,2,4-triol |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C4H11NO3 |
| Molecular Weight: | 121.136 |
| Synonyms: | 3-aminobutane-1,2,4-triol;3-Amino-1,2,4-butanetriol;Einecs 280-205-1 |
| EINECS: | 280-205-1 |
| Density: | 1.323g/cm3 |
| Boiling Point: | 357 °C at 760 mmHg |
| Flash Point: | 169.7 °C |
| PSA: | 86.71000 |
| LogP: | -1.64050 |
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Specification
The 3-Aminobutane-1,2,4-triol, with the CAS registry number 83168-64-3, is also known as 2-Amino-1,3,4-butanetriol. Its EINECS registry number is 280-205-1. This chemical's molecular formula is C4H11NO3 and molecular weight is 121.135.
Physical properties about 3-Aminobutane-1,2,4-triol are: (1)ACD/LogP: -2.07; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.12; (4)ACD/LogD (pH 7.4): -4.14; (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: 4; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 30.93 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 28.63 cm3; (15)Molar Volume: 91.5 cm3; (16)Surface Tension: 70.6 dyne/cm; (17)Density: 1.323 g/cm3; (18)Flash Point: 169.7 °C; (19)Enthalpy of Vaporization: 69.73 kJ/mol; (20)Boiling Point: 357 °C at 760 mmHg; (21)Vapour Pressure: 1.57E-06 mmHg at 25 °C.
Uses of 3-Aminobutane-1,2,4-triol: it is used to produce other chemicals. For example, it is used to produce N-{5-Chloro-3-nitro-6-[(1,3,4-trihydroxybutyl)amino]pyrazinyl}acetamide.
![N-{5-Chloro-3-nitro-6-[(1,3,4-trihydroxybutyl)amino]pyrazinyl}acetamide can be obtained by 2-amino-1,3,4-butanetriol and N-(5,6-dichloro-3-nitropyrazinyl)acetamide.](/UserFilesUpload/Uses of 3-Aminobutane-1,2,4-triol.jpg)
The reaction occurs with reagent Triethylamine and solvent Propan-2-ol. The reaction time is 6 hours. The yield is 68%.
You can still convert the following datas into molecular structure:
(1) SMILES: OCC(N)C(O)CO
(2) InChI: InChI=1/C4H11NO3/c5-3(1-6)4(8)2-7/h3-4,6-8H,1-2,5H2
(3) InChIKey: PMLGQXIKBPFHJZ-UHFFFAOYAY