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[ CAS No. 834-28-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 834-28-6
Chemical Structure| 834-28-6
Structure of 834-28-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 834-28-6 ]

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Product Details of [ 834-28-6 ]

CAS No. :834-28-6 MDL No. :
Formula : C10H16ClN5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 241.72 Pubchem ID :-
Synonyms :
Phenethylbiguanide hydrochloride;Phenformin (hydrochloride);Phenethylbiguanide HCl;Phenformin HCl

Calculated chemistry of [ 834-28-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 5.0
Molar Refractivity : 68.29
TPSA : 97.78 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) : -7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 15.2 mg/ml ; 0.0629 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 6.45 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.174 mg/ml ; 0.000718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 834-28-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 834-28-6 ]

* 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 [ 834-28-6 ]

[ 834-28-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 120-57-0 ]
  • [ 834-28-6 ]
  • 6-benzo[1,3]dioxol-5-yl-1-phenethyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine [ No CAS ]
  • 2
  • [ 834-28-6 ]
  • C10H12N8O3 [ No CAS ]
  • 4
  • chromium chloride [ No CAS ]
  • [ 834-28-6 ]
  • C30H45CrN15(3+)*3Cl(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In ethanol; water; at 30℃; for 0.5h; 1) Adding <strong>[834-28-6]<strong>[834-28-6]phenformin</strong> hydrochloride</strong> and sodium hydroxide at a molar ratio of 1:1 to a mixture of water and ethanol in a 1:1 volume ratio.Stirring and dissolving at a temperature of 30°C;The water and ethanol mixture is added in an amount of 20 times the total mass of <strong>[834-28-6]<strong>[834-28-6]phenformin</strong> hydrochloride</strong> and sodium hydroxide;2) Dissolve chromium trichloride in water to obtain a chromium trichloride solution with a concentration of 0.5 mol/L.And a solution of chromium trichloride was slowly added dropwise to the solution prepared in step 1) at a rate of 50 drops per minute,The molar ratio of the amount of chromium trichloride used in this step to the amount of <strong>[834-28-6]<strong>[834-28-6]phenformin</strong> hydrochloride</strong> used in step 1) is:1:3; stirring at 30°C for 30 minutes to stop the reaction,Let stand for 2h, filter, wash the solid with distilled water and ether, then dry naturally.The resulting red solid is the <strong>[834-28-6]phenformin</strong> Cr (III) complex.
  • 5
  • [ 1292280-40-0 ]
  • [ 834-28-6 ]
  • [(η5-biphenyltetramethylcyclopentadienyl)Ir(phenformin)Cl]Cl [ No CAS ]
  • 6
  • C16H9Cl2N3O3 [ No CAS ]
  • [ 834-28-6 ]
  • 6-(3-(2,4-dichlorophenyl)-1-(4-nitrophenyl)-1H-pyrazol-4-yl)-3,6-dihydro-N<SUP>2</SUP>-phenethyl-1,3,5-triazine-2,4-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With acetic acid; at 120℃; General procedure: Synthesized intermediate compounds (1 mmol) and Moroxydine hydrochloride, metformin hydrochloride or <strong>[834-28-6]<strong>[834-28-6]phenformin</strong> hydrochloride</strong> (1 mmol) were refluxed in glacial acetic acid (10 mL) at 120°C for 4?6 h. The whole processes of the reactions were traced by TLC, then removed solvent under reduced pressure. The crude products were purified by column chromatography (dichloromethane : methanol = 20 : 1).
  • 7
  • [ 423-39-2 ]
  • [ 834-28-6 ]
  • [ 1869-76-7 ]
  • 8
  • C17H10Cl3NO2 [ No CAS ]
  • [ 834-28-6 ]
  • 3-[4-amino-6-(phenethylamino)-2,5-dihydro-1,3,5-triazin-2-yl]-6-[(2,4-dichlorobenzyl)oxy]quinolin-2-ol [ No CAS ]
  • 9
  • C17H10Cl3NO2 [ No CAS ]
  • [ 834-28-6 ]
  • 6-[(2,6-dichlorobenzyl)oxy]-3-{4-hydroxy-6-[(2-phenylethyl)amino]-2,5-dihydro-1,3,5-triazin-2-yl}quinolin-2-ol [ No CAS ]
  • 10
  • [ 1447374-25-5 ]
  • [ 834-28-6 ]
  • 3-[4-amino-6-(phenethylamino)-2,5-dihydro-1,3,5-triazin-2-yl]-6-[(3-chlorobenzyl)oxy]quinolin-2-ol [ No CAS ]
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