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[ CAS No. 524-36-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 524-36-7
Chemical Structure| 524-36-7
Structure of 524-36-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 524-36-7 ]

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Product Details of [ 524-36-7 ]

CAS No. :524-36-7 MDL No. :MFCD00012808
Formula : C8H14Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HNWCOANXZNKMLR-UHFFFAOYSA-N
M.W : 241.12 Pubchem ID :10664
Synonyms :
Pyridoxamine (hydrochloride);Pyridoxylamine
Chemical Name :4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride

Calculated chemistry of [ 524-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 58.96
TPSA : 79.37 ?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 : Yes
Log Kp (skin permeation) : -7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.71 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 7.13 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.71
Solubility : 4.74 mg/ml ; 0.0197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 524-36-7 ]

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

Application In Synthesis of [ 524-36-7 ]

* 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 [ 524-36-7 ]

[ 524-36-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 524-36-7 ]
  • [ 7075-11-8 ]
  • [ 1421929-65-8 ]
YieldReaction ConditionsOperation in experiment
25% To a solution of 2.02 g of NaHCO3 in 20 mL of water was added 2.41 g of pyndoxamine dihydrochloride with stirring. The resultant clear solution on standing overnight deposited a crystalline precipitate. The precipitate was collected by filtration, washed with water and dried. To a solution of 2.02 g of NaHCO3 in 20 mL of water was added 2.41 g of pyndoxamine dihydrochloride with stirring. The resultant clear solution on standing overnight deposited a crystalline precipitate. The precipitate was collected by filtration, washed with water and dried. To a solution of 1-beta-D-arabmofuranosylcytosine 5'-monophosphate 1 (230 mg, 0.71 mmol) in H2O/'BuOH (1 : 1; 15 ml), pyndoxamine 2 (480 mg, 2.85 mmol, 4 equiv.) was dded and the reaction mixture was heated to reflux. A solution of dicyclohexylcarbodiimide (588 mg, 2.85 mmol, 4 equiv.) in BuOH (11.4 ml, 0.25M) was slowly added and refluxed overnight. The reaction mixture was cooled to room temperature and the solids formed were filtered. Evaporation of the solvents followed by purification by flash column chromatography (CH2Cl2/MeOH 9: 1 to 1 : 1) afforded the desired product 3 (85 mg, 0.179 mmol, 25% yield). 1? NMR (500 MHz, DMSO/ D2O exchange): delta 7.7 (s, 1H), 7.67 (d, J= 7.5 Hz, 1H), 6.03 (d, J= 4 Hz, 1H), 5.78 (d, J= 7 Hz, 1H), 4.47 (s, 2H), 3.99 (m, 3H), 3.93 (m, 1H), (3.86-3.80 (m, 3H), 2.8 (s, 3H).
  • 2
  • [ 524-36-7 ]
  • [ 538-75-0 ]
  • [ 7075-11-8 ]
  • C17H23N5O9P(1-)*C21H35N4O2(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a solution of 2.02 g of NaHCO3 in 20 mL of water was added 2.41 g of pyndoxamine dihydrochloride with stirring. The resultant clear solution on standing overnight deposited a crystalline precipitate. The precipitate was collected by filtration, washed with water and dried. To a solution of 2.02 g of NaHCO3 in 20 mL of water was added 2.41 g of pyndoxamine dihydrochloride with stirring. The resultant clear solution on standing overnight deposited a crystalline precipitate. The precipitate was collected by filtration, washed with water and dried. To a solution of 1-beta-D-arabmofuranosylcytosine 5'-monophosphate 1 (230 mg, 0.71 mmol) in H2O/'BuOH (1 : 1; 15 ml), pyndoxamine 2 (480 mg, 2.85 mmol, 4 equiv.) was dded and the reaction mixture was heated to reflux. A solution of dicyclohexylcarbodiimide (588 mg, 2.85 mmol, 4 equiv.) in BuOH (11.4 ml, 0.25M) was slowly added and refluxed overnight. The reaction mixture was cooled to room temperature and the solids formed were filtered. Evaporation of the solvents followed by purification by flash column chromatography (CH2Cl2/MeOH 9: 1 to 1 : 1) afforded the desired product 3 (85 mg, 0.179 mmol, 25% yield). 1? NMR (500 MHz, DMSO/ D2O exchange): delta 7.7 (s, 1H), 7.67 (d, J= 7.5 Hz, 1H), 6.03 (d, J= 4 Hz, 1H), 5.78 (d, J= 7 Hz, 1H), 4.47 (s, 2H), 3.99 (m, 3H), 3.93 (m, 1H), (3.86-3.80 (m, 3H), 2.8 (s, 3H). In the above reaction conditions when H2O BuOH in the ratio of 1 :5 was used, the product was obtained as the carboxamidinium salt 4. The counter ion was removed to obtain as a free acid is as follows. A glass column was loaded with 5 ml of Dowex 50WX8 (H+ form) and thoroughly washed with DI water (5 CV). 0.2 mmol of carboxamidinium salt was loaded on the column and the column was washed further with water (2 CV). Finally the product was eluted with 2.5%NH4OH solution. The appropriate fractions were evaporated and the product was dried under high vacuum to afford the desired product 3.
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