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[ CAS No. 6324-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6324-72-7
Chemical Structure| 6324-72-7
Chemical Structure| 6324-72-7
Structure of 6324-72-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 6324-72-7 ]

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Product Details of [ 6324-72-7 ]

CAS No. :6324-72-7 MDL No. :MFCD00075623
Formula : C5H5N5OS Boiling Point : -
Linear Structure Formula :- InChI Key :JHEKNTQSGTVPAO-UHFFFAOYSA-N
M.W : 183.19 Pubchem ID :135423614
Synonyms :

Calculated chemistry of [ 6324-72-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 4.0
Molar Refractivity : 46.3
TPSA : 135.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.02
Log Po/w (XLOGP3) : -1.64
Log Po/w (WLOGP) : -0.1
Log Po/w (MLOGP) : -1.39
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 58.3 mg/ml ; 0.318 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 37.1 mg/ml ; 0.202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.74 mg/ml ; 0.015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 6324-72-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6324-72-7 ]

* 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 [ 6324-72-7 ]

[ 6324-72-7 ] Synthesis Path-Downstream   1~8

  • 3
  • [ 556-52-5 ]
  • [ 6324-72-7 ]
  • 2-amino-6-hydroxy-8-(2,3-dihydroxypropylthio)purine [ No CAS ]
  • 4
  • [ 459-46-1 ]
  • [ 6324-72-7 ]
  • [ 486408-86-0 ]
YieldReaction ConditionsOperation in experiment
Synthesis of Compound (1)Compound (1) was synthesized according to Scheme 1 in the following manner (see also J Am. Chem. Soc. 81 :1898, 1959).To a solution of <strong>[6324-72-7]2-amino-6-hydroxy-8-mercaptopurine</strong> (lg, 5.46 mmol) in 0.5 N NaOH (23.4 mL) was added slowly 4-fluorobenzylbromide (1.13g, 5.97 mmol), and the reaction stirred for 1 hour. At this time, the precipitated solid was filtered. The filtrate was cooled to 0C, acidified with acetic acid (pH ~ 5.0), and the precipitated solid was collected by filtration. The precipitate was again dissolved in 0.5 aqueous NaOH solution (6 niL), washed with EtOAc (2 x 10 mL), and acidified with acetic acid (pH ~5.0). The precipitate was collected by filtration, washed with water (20 mL) and acetone (20 mL), and then dried to give Compound (1) as a pale yellow solid. 1H NMR (300 MHz, CDC13): δ 12.5 (bs, 1H, D20 exchangeable), 10.5 (bs, 1H, D20 exchangeable), 7.41-7.38 (m, 2H), 7.14-7.10 (m, 2H), 6.29 (bs, 2H, D20 exchangeable), 4.37 (s, 2H), Mass (M+H)+ =292 (100), IR (KBr) 3334, 1670, 1344 cm"1.
  • 5
  • [ 2491-38-5 ]
  • [ 6324-72-7 ]
  • [ 1595280-32-2 ]
YieldReaction ConditionsOperation in experiment
59.3% With sodium hydroxide In water at 20℃; for 1h; 2 General procedure for the preparation of compounds 3-9 and 12-17 General procedure: In a round bottom flask equipped with a stir bar was dissolved 2-amino-6-hydroxy-8-mercaptopurine (1-2 mmol, 1.0 equiv) in aqueous sodium hydroxide (0.4 N, 10 mL) and corresponding phenyl substituted 2-bromoacetophenones (1.25-2.5 mmol,1.25 equiv) dissolved in EtOH (2 mL) was added. The mixtures were stirred for 1 h at room temperature before the solution was neutralized by drop wise addition of HCl (1 N) to yield aprecipitate. The precipitate was collected via vacuum filtration,washed with diethyl ether and verified to be pure via LC-MS and1H NMR.
  • 6
  • [ 6324-72-7 ]
  • [ 51012-64-7 ]
  • [ 1595278-58-2 ]
YieldReaction ConditionsOperation in experiment
46.6% With sodium hydroxide; In water; at 20℃; for 1h; General procedure: In a round bottom flask equipped with a stir bar was dissolved 2-amino-6-hydroxy-8-mercaptopurine (1-2 mmol, 1.0 equiv) in aqueous sodium hydroxide (0.4 N, 10 mL) and corresponding phenyl substituted 2-bromoacetophenones (1.25-2.5 mmol,1.25 equiv) dissolved in EtOH (2 mL) was added. The mixtures were stirred for 1 h at room temperature before the solution was neutralized by drop wise addition of HCl (1 N) to yield aprecipitate. The precipitate was collected via vacuum filtration,washed with diethyl ether and verified to be pure via LC-MS and1H NMR.
  • 7
  • [ 40299-87-4 ]
  • [ 6324-72-7 ]
  • [ 486408-79-1 ]
YieldReaction ConditionsOperation in experiment
43% With sodium hydroxide; In water; at 20℃; for 1h; General procedure: In a round bottom flask equipped with a stir bar was dissolved 2-amino-6-hydroxy-8-mercaptopurine (1-2 mmol, 1.0 equiv) in aqueous sodium hydroxide (0.4 N, 10 mL) and corresponding phenyl substituted 2-bromoacetophenones (1.25-2.5 mmol,1.25 equiv) dissolved in EtOH (2 mL) was added. The mixtures were stirred for 1 h at room temperature before the solution was neutralized by drop wise addition of HCl (1 N) to yield aprecipitate. The precipitate was collected via vacuum filtration,washed with diethyl ether and verified to be pure via LC-MS and1H NMR.
  • 8
  • [ 89583-07-3 ]
  • [ 6324-72-7 ]
  • [ 904526-26-7 ]
YieldReaction ConditionsOperation in experiment
45.3% With sodium hydroxide; In water; at 20℃; for 1h; General procedure: In a round bottom flask equipped with a stir bar was dissolved 2-amino-6-hydroxy-8-mercaptopurine (1-2 mmol, 1.0 equiv) in aqueous sodium hydroxide (0.4 N, 10 mL) and corresponding phenyl substituted 2-bromoacetophenones (1.25-2.5 mmol,1.25 equiv) dissolved in EtOH (2 mL) was added. The mixtures were stirred for 1 h at room temperature before the solution was neutralized by drop wise addition of HCl (1 N) to yield aprecipitate. The precipitate was collected via vacuum filtration,washed with diethyl ether and verified to be pure via LC-MS and1H NMR.
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