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[ CAS No. 2620-50-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2620-50-0
Chemical Structure| 2620-50-0
Structure of 2620-50-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2620-50-0 ]

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Product Details of [ 2620-50-0 ]

CAS No. :2620-50-0 MDL No. :MFCD00005840
Formula : C8H9NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZILSBZLQGRBMOR-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :75799
Synonyms :

Calculated chemistry of [ 2620-50-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.18
TPSA : 44.48 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.69 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.49 mg/ml ; 0.0495 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.0 mg/ml ; 0.00664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 2620-50-0 ]

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

Application In Synthesis of [ 2620-50-0 ]

* 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 [ 2620-50-0 ]

[ 2620-50-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2620-50-0 ]
  • [ 150449-97-1 ]
  • 4-(3,4-Methylenedioxybenzyl)amino-6-cyanoquinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; Example 65 4-(3,4-Methylenedioxybenzyl)amino-6-cyanoquinazoline STR126 15 ml of isopropyl alcohol, 75 mg of triethylamine and 125 mg of piperonylamine were added to 140 mg of <strong>[150449-97-1]4-chloro-6-cyanoquinazoline</strong>. The obtained mixture was heated under reflux for 5 hours and filtered to recover a precipitate. This precipitate was introduced to a silica gel column, followed by eluding with ethyl acetate to give 200 mg of the title compound. molecular formula; C17 H12 N4 O2 yield (%); 89 m.p. (C.); 243~244 Mass; 305 (M+1)+ NMR delta (DMSO-d6); 4.67 (2H, d, J=5.6Hz), 5.96 (2H, s), 6.84 (2H, s), 6.95 (1H, s), 7.77 (1H, d, J=8.4Hz), 8.56 (1H, s), 8.89 (1H, s), 9.04 (1H, br)
  • 2
  • [ 2620-50-0 ]
  • [ 56844-38-3 ]
  • 2-chloro-5-methyl-4-(3,4-methylenedioxybenzylamino)-thieno-[2,3-d]-pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2 2-Chloro-5-Methyl-4-(3,4-Methylenedioxybenzylamino)-Thieno-[2,3-d]-Pyrimidine Following the procedure of Example 1, the reaction of 3,4-methylenedioxybenzylamine with <strong>[56844-38-3]2,4-dichloro-5-methyl-thieno-[2,3-d]-pyrimidine</strong> gives 2-chloro-5-methyl-4-(3,4-methylenedioxybenzylamino)-thieno-[2,3-d]-pyrimidine
  • 3
  • [ 2620-50-0 ]
  • [ 150449-97-1 ]
  • 4-(3,4-Methylenedioxylbenzyl)amino-6-cyanoquinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; EXAMPLE 65 4-(3,4-Methylenedioxylbenzyl)amino-6-cyanoquinazoline STR99 15 ml of isopropyl alcohol, 75 mg of triethylamine and 125 mg of piperonylamine were added to 140 mg of <strong>[150449-97-1]4-chloro-6-cyanoquinazoline</strong>. The obtained mixture was heated under reflux for 5 hours and filtered to recover a precipitate. This precipitate was introduced to a silica gel column, followed by eluding with ethyl acetate to give 200 mg of the title compound. molecular formula; C17 H12 N4 O2; yield(%); 89; m.p.( C.); 243~244; Mass; 305 (M+1)+; NMR delta (DMSO-d6); 4.67 (2H, d, J=5.6 Hz), 5.96 (2H, s), 6.84 (2H, s), 6.95 (1H, s), 7.77 (1H, d, J=8.4 Hz), 8.56 (1H, s), 8.89 (1H, s), 9.04 (1H, br).
  • 4
  • [ 2620-50-0 ]
  • [ 931-53-3 ]
  • [ 31739-56-7 ]
  • [ 590-93-2 ]
  • [ 1604835-47-3 ]
  • 5
  • [ 2620-50-0 ]
  • [ 31739-56-7 ]
  • [ 5963-77-9 ]
  • [ 119072-55-8 ]
  • [ 1604835-48-4 ]
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