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[ CAS No. 1059070-10-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1059070-10-8
Chemical Structure| 1059070-10-8
Structure of 1059070-10-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1059070-10-8 ]

CAS No. :1059070-10-8 MDL No. :MFCD30182245
Formula : C19H28N8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SSZHESNDOMBSRV-UHFFFAOYSA-N
M.W : 400.48 Pubchem ID :25071151
Synonyms :
Chemical Name :6-Amino-2-(butylamino)-9-((6-(2-(dimethylamino)ethoxy)pyridin-3-yl)methyl)-7,9-dihydro-8H-purin-8-one

Calculated chemistry of [ 1059070-10-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.47
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 113.63
TPSA : 126.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.46
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.509 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0964 mg/ml ; 0.000241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.67
Solubility : 0.000846 mg/ml ; 0.00000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.47

Safety of [ 1059070-10-8 ]

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 [ 1059070-10-8 ]

* 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 [ 1059070-10-8 ]

[ 1059070-10-8 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation in experiment
13%
  • 2
  • [ 108-01-0 ]
  • [ 1059070-10-8 ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: 2-(N,N-dimethylamino)ethanol With sodium hydride In 1,4-dioxane; mineral oil at 4 - 20℃; Stage #2: 2-(N,N-dimethylamino)ethanol In 1,4-dioxane; mineral oil for 4h; Reflux; 1.iv iv) 6- Amino-2-butylamino-9- [6-(2-dimethylaminoethoxy)pyridin-3-ylmethyl] - 7,9- dihydropurin-8-oneDimethylaminoethanol (25 ml, 248 mmol) was slowly added to the suspension of sodium hydride (55% dispersion in mineral oil, 3.14 g, 71.9 mmol) in dioxane (25 mL) at 4 0C, and then stirred for 30 min at room temperature. 2-Butylamino-9-(6-chloropyridin-3- yl)methyl-8-oxoadenine (5.0 g, 14.4 mmol) obtained in iii) was added to the mixture then stirred for 4 hours under reflux. The reaction was quenched with water (100 ml) and cone. HCl aq. (20 ml) at 0 0C then extracted with CHCl3/Et0H=3/l three times. The combined organic layers were washed with brine, dried over MgSO4 and concentrated in vacuo. The residue was purified by silica gel column chromatography to afford titled compound as white solid. 4.90 g, 12.2 mmol, 85% yield
  • 3
  • [ 108-01-0 ]
  • [ 473930-12-0 ]
  • [ 1059070-10-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride In N,N-dimethyl-formamide
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