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[ CAS No. 6384-92-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6384-92-5
Chemical Structure| 6384-92-5
Structure of 6384-92-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6384-92-5 ]

CAS No. :6384-92-5 MDL No. :
Formula : C5H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HOKKHZGPKSLGJE-GSVOUGTGSA-N
M.W : 147.13 Pubchem ID :22880
Synonyms :
N-Methyl-D-aspartic acid
Chemical Name :(R)-2-(Methylamino)succinic acid

Calculated chemistry of [ 6384-92-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 32.49
TPSA : 86.63 ?2

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) : -9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.3
Log Po/w (XLOGP3) : -3.36
Log Po/w (WLOGP) : -0.87
Log Po/w (MLOGP) : -3.18
Log Po/w (SILICOS-IT) : -1.12
Consensus Log Po/w : -1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.63
Solubility : 6260.0 mg/ml ; 42.5 mol/l
Class : Highly soluble
Log S (Ali) : 2.12
Solubility : 19200.0 mg/ml ; 131.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.5
Solubility : 466.0 mg/ml ; 3.17 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 6384-92-5 ]

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 [ 6384-92-5 ]

* 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 [ 6384-92-5 ]

[ 6384-92-5 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 71-23-8 ]
  • [ 6384-92-5 ]
  • D-N-Methyl-asparaginsaeure-di-n-propylester [ No CAS ]
  • 2
  • [ 50-00-0 ]
  • [ 6384-92-5 ]
  • D-(-)-N,N-Dimethyl-asparaginsaeure [ No CAS ]
  • 3
  • [ 1783-96-6 ]
  • [ 77-78-1 ]
  • [ 6384-92-5 ]
  • 4
  • D-(-)-N-Methyl-N-formyl-asparaginsaeure [ No CAS ]
  • [ 6384-92-5 ]
  • 5
  • [ 1783-96-6 ]
  • [ 74-88-4 ]
  • [ 6384-92-5 ]
  • 6
  • (2R,2'R)-N-<3'-(methoxycarbonyl)-2'-(methylamino)propionyl>bornane-10,2-sultam [ No CAS ]
  • [ 6384-92-5 ]
  • 7
  • [ 6384-92-5 ]
  • [ 24424-99-5 ]
  • (R)-2-(tert-Butoxycarbonyl-methyl-amino)-succinic acid [ No CAS ]
  • 8
  • (S)-β-(α-Carboxy-2-nitrobenzyl) N-methylaspartic acid trifluoroacetate salt [ No CAS ]
  • [ 6384-92-5 ]
  • (2-nitrosophenyl)glyoxalic acid [ No CAS ]
  • 9
  • (2R,2'R)-N-<2'-<(hydroxy)(methyl)amino>-3'-(methoxycarbonyl)propionyl>bornane-10,2-sultam [ No CAS ]
  • [ 6384-92-5 ]
  • 10
  • [ 17833-53-3 ]
  • [ 6384-92-5 ]
  • 11
  • [ 144300-47-0 ]
  • [ 6384-92-5 ]
  • 12
  • [ 89464-62-0 ]
  • [ 6384-92-5 ]
  • 13
  • [ 6384-92-5 ]
  • [ 367-31-7 ]
  • [ 884047-85-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water;Heating / reflux; Compound 76a:; To a 5.5 N HCI solution (11 mL) of 4-fluoro-1 ,2-phenylene diamine (1.32 g, 10.9 mmol) was added N- methyl-D-aspartic acid (2.00 g, 13.6 mmol). The mixture was refluxed for overnight. It was filtered after cooling down to room temperature. The filtrate was washed with ethyl acetate (10 mL) and EPO <DP n="56"/>concentrated to give the title compound. 1H NMR (CD3OD): delta 7.88 (1 H, dd, J=9.1 , 4.3Hz), 7.65 (1 H, dd, J=8.1 , 2.5Hz), 7.47 (1 H, td, 'J=9.4, 4.3Hz), 4.74 (1 H, dd, J=10.5, 4.5Hz), 4.09 (1 H, dd, J=15.3, 4.4Hz), 3.81 (1H, dd, J=15.2, 10.5Hz), 2.98 (3H, s). LCMS (APCI): 238.1 (M+H+).
  • 14
  • [ 6384-92-5 ]
  • [ 139601-90-4 ]
  • C14H17N5O9 [ No CAS ]
  • 15
  • [ 1010433-25-6 ]
  • [ 2623-91-8 ]
  • [ 24830-94-2 ]
  • [ 2480-23-1 ]
  • [ 6384-92-5 ]
  • [ 498-40-8 ]
  • [ 35554-98-4 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
  • 16
  • [ 1256936-18-1 ]
  • [ 2623-91-8 ]
  • [ 24830-94-2 ]
  • [ 2480-23-1 ]
  • [ 6384-92-5 ]
  • [ 498-40-8 ]
  • [ 35554-98-4 ]
  • [ 4226-18-0 ]
  • [ 147-85-3 ]
  • 17
  • calcium N-methyl-D-aspartate [ No CAS ]
  • [ 6384-92-5 ]
YieldReaction ConditionsOperation in experiment
62.2 g With cation exchange resin;pH 2.0; (5) Preparation of N-methyl-D-aspartic acid:In the reaction vessel, N-methyl-D-aspartate calcium was added,With a regenerated cation exchange resin,So that N-methyl-D-aspartic acid calcium dissolved,And adjust the PH value of 2.0,The cation exchange resin column was charged to collect the effluent,And the pH of the effluent from the resin column was 4 when washed with no ion water,The collection is terminated, the collection liquid is decompressed, concentrated to a slurry,Washed with ethanol, filtered,Dried to give 62.2 g of N-methyl-D-aspartic acid.
  • 18
  • N-hydroxymethyl-D-aspartic acid dimethyl ester [ No CAS ]
  • [ 6384-92-5 ]
  • 19
  • N-methyl-benzyl-aspartic acid [ No CAS ]
  • [ 6384-92-5 ]
YieldReaction ConditionsOperation in experiment
70.92% With palladium on activated charcoal; water; In methanol; at 30 - 50℃; for 0.08333330000000001h;Autoclave; Add 20g to a 250ml stainless steel autoclaveN-methyl-benzyl-aspartate,56 g of methanol and 30 g of purified water were stirred for 5 minutes, and the palladium carbon recovered in the previous batch was added for the first time, and the kettle was replaced with nitrogen for 3 times, and then replaced with hydrogen for 3 times.The hydrogen is pressurized to 0.3 to 0.6 MPa, and the temperature is raised to 30 to 50 C to carry out the reaction.Stop the reaction without stopping the pressure, add 40g purified water, filter, palladium charcoal recovery and use, the filtrate is naturally cooled to 0 ~ 10 C for 2h, suction filtration, drying to obtain 8.8g white solid N-methyl-aspartate , the molar yield is 70.92%;The HPLC purity was 99.9%.
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