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[ CAS No. 5794-13-8 ] {[proInfo.proName]}

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Chemical Structure| 5794-13-8
Chemical Structure| 5794-13-8
Structure of 5794-13-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5794-13-8 ]

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Product Details of [ 5794-13-8 ]

CAS No. :5794-13-8 MDL No. :MFCD00151038
Formula : C4H10N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RBMGJIZCEWRQES-DKWTVANSSA-N
M.W : 150.13 Pubchem ID :170358
Synonyms :
L-Asparagine (hydrate)

Calculated chemistry of [ 5794-13-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 31.78
TPSA : 115.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.38
Log Po/w (XLOGP3) : -3.88
Log Po/w (WLOGP) : -1.79
Log Po/w (MLOGP) : -4.8
Log Po/w (SILICOS-IT) : -1.73
Consensus Log Po/w : -2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.87
Solubility : 11200.0 mg/ml ; 74.4 mol/l
Class : Highly soluble
Log S (Ali) : 2.05
Solubility : 16700.0 mg/ml ; 111.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.1
Solubility : 1880.0 mg/ml ; 12.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 5794-13-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5794-13-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 5794-13-8 ]

[ 5794-13-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 3392-08-3 ]
  • [ 5794-13-8 ]
  • [ 90315-41-6 ]
  • 2
  • [ 1897-45-6 ]
  • [ 5794-13-8 ]
  • 4-N-L-Asparagyl-2,5,6-trichloro-1,3-dicyanobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In methanol; water; Example 11 4-N-L-Asparagyl-2,5,6-trichloro-1,3-dicyanobenzene To the suspension of 2,4,5,6-tetrachloro-1,3-dicyanobenzene (5.0 9; 18.8 mmol) in methanol (100 ml) a preheated solution of <strong>[5794-13-8]L-<strong>[5794-13-8]asparagine monohydrate</strong></strong> (5.64 g; 37.6 mmol) and sodium carbonate (3.98 g; 37.60 mmol) in water (100 ml) are added. The reaction mixture is heated at reflux for 1.5 h and filtered. The filtrate is washed with dichloromethane (2*100 ml), the aq. layer acidified with 1 M HCl (50 ml) and the acidic solution extracted with dichloromethane (2*100 ml). The organic phase is washed with water, filtered, concentrated to 100 ml. After storage in the refrigerator for 2 hr the solid product is precipitated and collected on G-4 filter. 2.51 g (37%) of title product as white solid material are obtained. IR (KBr): 3480, 3360, 3320, 2900, 2500, 2220, 1730, 1650, 1570, 1500, 1400, 1320, 1200, 1120, 850, 810 cm-1. Anal. calcd. for C12H7N4O3Cl3 (361.56): C, 39.86; H, 1.9; and N, 15.49. Found: C, 39.92; H, 2.12; and N, 15.41%.
YieldReaction ConditionsOperation in experiment
12 g (80%) The crystals are collected by filtration, washed with 20ml of a saturated (approximately 2%) aqueous solution of L-asparagine and then dried at 70C. L-asparagine monohydrate is thus obtained in a yield of 12 g (80%). The product has the following characteristics: white crystalline powder; [ alpha ] D20C = + 34.1 (c=5; 6N HCL); m.p. = 235C; single spot in thin-layer chromatography. These characteristics correspond to a purity of at least 99%.
10.5 g (70%) EXAMPLE 2 The procedure is as in Example 1 using 19.75 g of beta-ethyl-L-aspartate hydrochloride. L-asparagine monohydrate is obtained in a yield of 10.5 g (70%), its characteristics being the same as the product of Example 1.
  • 4
  • [ 98-88-4 ]
  • [ 5794-13-8 ]
  • Nα-benzoyl-L-asparagine [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With potassium carbonate; In water; Step A: N-Benzoyl-L-asparagine To a vigorously stirred solution of 2 g (0.013 mol) of <strong>[5794-13-8]L-<strong>[5794-13-8]asparagine monohydrate</strong></strong> and 2.02 g (0.014 mol) of potassium carbonate in 15 ml of water, 1.51 ml (0.013 mol) of benzoyl chloride was added dropwise, over a period of 15 min., at room temperature. The stirring was continued for 2 hour, then the mixture was extracted with 10 ml of ether and the aqueous phase was acidified to pH 2 with concentrated hydrochloric acid. The white precipitate was filtered off, washed with water and purified by crystallization from isopropyl alcohol to give 2.1 g (68% yield) of the title compound at 190-192 C.; NMR (DMSO-d6): 2.62 (m, 2H, CH2); 3.32 (broad s, 1H, OH); 4.72 (m, 1H, CH); 6.64-8.0(m. 7H, aromatic, NH2); 8.6 (d, 1H, NH).
  • 5
  • carbonyl(pentamethylcyclopentadienyl)cobalt diiodide [ No CAS ]
  • [ 5794-13-8 ]
  • {(C5(CH3)5)Co(O2CCH(NH2)CH2C(O)NH2)}(1+)*I(1-)*1.5H2O={(C5(CH3)5)Co(O2CCH(NH2)CH2C(O)NH2)}I*1.5H2O [ No CAS ]
  • 6
  • dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
  • [ 124-41-4 ]
  • [ 2923-28-6 ]
  • [ 5794-13-8 ]
  • {(η6-p-cymene)Ru(L-asparagine(1-))}CF3SO3*NaCF3SO3*H2O [ No CAS ]
  • 7
  • vanadyl sulfate trihydrate [ No CAS ]
  • [ 5794-13-8 ]
  • L-asparagine monohydrate-VO(2+) [ No CAS ]
  • 8
  • [ 87-69-4 ]
  • [ 5794-13-8 ]
  • [ 108590-03-0 ]
YieldReaction ConditionsOperation in experiment
In water; at 40.0℃; For the synthesis of L-asparagine L-tartaric acid, L-asparagine and L-tartaric acid of 99.99% purity purchased from M/s CDH Pvt. Ltd. has been taken in stoichiometric ratio (1:1) and mixed in double distilled water as per the following chemical reaction: C4H8N2O3.H2O + C4H6O6 -> C4H8N2O3.C4H6O6. The calculated amounts of the materials were weighed by high stability balance and taken into a good quality beaker. The double-distilled water was used as solvent for dissolving the materials and stirred well with the help of a temperature controlled motorized magnetic stirrer to make a homogeneous solution at a temperature of 40 C for proper chemical reaction. Finally the prepared solution was allowed to evaporate at room temperature to yield the crystalline powder salt of LALTA. LALTA crystallizes in noncentrosymmetric monoclinic space group P21 and its equilibrium geometry obtained with DFT (B3LYP) is shown in Fig. 1.
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