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[ CAS No. 2715-70-0 ]

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Chemical Structure| 2715-70-0
Chemical Structure| 2715-70-0
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Product Details of [ 2715-70-0 ]

CAS No. :2715-70-0 MDL No. :MFCD18843695
Formula : C9H13N5 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :191.23 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 2715-70-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.44
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.41
TPSA : 69.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.55 mg/ml ; 0.00811 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.936 mg/ml ; 0.00489 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.496 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 2715-70-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2715-70-0 ]

* 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 [ 2715-70-0 ]

[ 2715-70-0 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 5444-83-7 ]
  • [ 2715-70-0 ]
YieldReaction ConditionsOperation in experiment
With ethanol; ammonia
  • 2
  • [ 2715-70-0 ]
  • [ 75-36-5 ]
  • N6-acetyl-9-butyladenine [ No CAS ]
YieldReaction ConditionsOperation in experiment
34% With pyridine In dichloromethane for 2h; Ambient temperature;
  • 3
  • [ 109-65-9 ]
  • [ 134461-75-9 ]
  • [ 2715-70-0 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 12h;
85% With potassium carbonate In N,N-dimethyl-formamide at 20℃;
85% With potassium carbonate In N,N-dimethyl-formamide
81% With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 96h; Inert atmosphere;
64% Stage #1: adenine With sodium hydride In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere; Stage #2: 1-bromo-butane In N,N-dimethyl-formamide at 20℃; Inert atmosphere; 4.1.1.1 General procedure used for preparing 9-alkylated adenine General procedure: To a suspension of adenine in dry DMF, NaH (1.1equiv) was added under argon. The mixture was stirred at rt for 1h then the alkylating agent (1.05equiv) was added and the mixture was stirred until complete reaction.
With sodium hydride 1.) DMF, 1 h, 2.) DMF, 16 h; Yield given. Multistep reaction;
With potassium carbonate In dimethyl sulfoxide at 23℃; for 48h; 2.7 Synthesis of n-butyl adenine (nBA) guest molecule Adenine (6.05 g, 44.8 mmol), 1-bromobutane (6.16 g, 45.0 mmol), potassium carbonate (8.33 g, 60.3 mmol), and DMSO (60 mL) were added to a 250-mL round-bottomed flask. The resulting solution was stirred for 48 h at 23 °C and then poured into 600 mL water. The aqueous solution was extracted three times with 100 mL DCM and then the organic layer was washed three times with 100 mL water. The organic layer was dried over magnesium sulfate and concentrated in vacuo to obtain a solid. The product was obtained as a white solid after recrystallization from chloroform:hexanes. 1H NMR (400 MHz, CDCl3): 0.96 ppm (t, 3H, Ha), 1.37 ppm (m, 2H, Hb), 1.88 ppm (p, 2H, Hc), 4.20 ppm (t, 2H, Hd), 5.67 ppm (s, 2H, He), 7.79 ppm (s, 1H, Hf), 8.37 ppm (s, 1H, Hg) (Fig. S5).

  • 4
  • [ 2715-70-0 ]
  • C9H11ClN5(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; tert-butylhypochlorite In methanol
  • 5
  • [ 2715-70-0 ]
  • [ 98-88-4 ]
  • N1-(9-butyl-9H-6-purinyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% In pyridine at 100℃; for 1h;
  • 6
  • [ 2715-70-0 ]
  • [ 173314-95-9 ]
  • 4-butoxy-N2,N6-di(9-butyl-9H-6-purinyl)-2,6-pyridinedicarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride 1.) reflux, 0.5 h, 2.) pyridine, 90 deg C, 1 h; Yield given; Multistep reaction;
  • 10
  • [ 2715-70-0 ]
  • [ 10387-13-0 ]
  • C34H36N10 [ No CAS ]
YieldReaction ConditionsOperation in experiment
9% Stage #1: 9-butyladenine With sodium hydride In tetrahydrofuran for 3h; Heating; Stage #2: 9,1-bis(chloromethyl)anthracene In tetrahydrofuran for 10h; Further stages.;
  • 11
  • [ 2715-70-0 ]
  • [ 24463-19-2 ]
  • C24H23N5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% Stage #1: 9-butyladenine With sodium hydride In tetrahydrofuran for 3h; Heating; Stage #2: anthracenylmethyl chloride In tetrahydrofuran for 6h; Heating; Further stages.;
60% With sodium hydride In tetrahydrofuran; N,N-dimethyl-formamide Reflux;
  • 12
  • [ 2715-70-0 ]
  • 8-(benzothiazol-2-ylsulfanyl)-9-butyl-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 78 percent / dimethylformamide / 6 h / 130 °C
  • 13
  • [ 2715-70-0 ]
  • 9-butyl-8-(7-chlorothiazolo[4,5-c]pyridin-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 86 percent / dimethylformamide / 6 h / 130 °C
  • 14
  • [ 2715-70-0 ]
  • 9-butyl-8-(6-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 77 percent / dimethylformamide / 6 h / 130 °C
  • 15
  • [ 2715-70-0 ]
  • 9-butyl-8-(4-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 72 percent / dimethylformamide / 6 h / 130 °C
  • 16
  • [ 2715-70-0 ]
  • 9-butyl-8-(5-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 75 percent / dimethylformamide / 6 h / 130 °C
  • 17
  • [ 2715-70-0 ]
  • 9-butyl-8-(7-fluorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 73 percent / dimethylformamide / 6 h / 130 °C
  • 18
  • [ 2715-70-0 ]
  • 9-butyl-8-(7-methylbenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 79 percent / dimethylformamide / 6 h / 130 °C
  • 19
  • [ 2715-70-0 ]
  • 8-(7-bromobenzothiazol-2-ylsulfanyl)-9-butyl-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 80 percent / dimethylformamide / 6 h / 130 °C
  • 20
  • [ 2715-70-0 ]
  • 9-butyl-8-(7-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 76 percent / dimethylformamide / 6 h / 130 °C
  • 21
  • [ 2715-70-0 ]
  • 9-butyl-8-(7-methoxybenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 80 percent / dimethylformamide / 6 h / 130 °C
  • 22
  • [ 2715-70-0 ]
  • 8-(7-bromothiazolo[5,4-b]pyridin-2-ylsulfanyl)-9-butyl-9H-purine-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 81 percent / dimethylformamide / 6 h / 130 °C
  • 23
  • [ 2715-70-0 ]
  • 9-butyl-8-(6,7-dichlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 81 percent / dimethylformamide / 6 h / 130 °C
  • 24
  • [ 2715-70-0 ]
  • 9-butyl-8-(7-ethoxybenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 77 percent / HOAc; Br2; NaOAc / tetrahydrofuran; methanol / 0.5 h / 20 °C 2.1: potassium tert-butoxide / dimethylformamide / 0.25 h / 20 °C 2.2: 78 percent / dimethylformamide / 6 h / 130 °C
  • 25
  • [ 2715-70-0 ]
  • 1-(9-Butyl-9H-purin-6-ylamino)-2-methyl-1-phenyl-propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) t-BuOCl; 2.) aq. NaOH / methanol 2: (DHQ)2PHAL, K2OsO2(OH)4 / methanol; propan-1-ol / 50 °C
  • 26
  • [ 2715-70-0 ]
  • (1S,2R)-1-(9-Butyl-9H-purin-6-ylamino)-1,2,3,4-tetrahydro-naphthalen-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) t-BuOCl; 2.) aq. NaOH / methanol 2: (DHQ)2PHAL, K2OsO2(OH)4 / methanol; propan-1-ol / 50 °C
  • 27
  • [ 2715-70-0 ]
  • (1R,2R)-2-(9-Butyl-9H-purin-6-ylamino)-1,2-diphenyl-ethanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) t-BuOCl; 2.) aq. NaOH / methanol 2: (DHQ)2PHAL, K2OsO2(OH)4 / methanol; propan-1-ol / 50 °C
  • 28
  • [ 542-69-8 ]
  • [ 134461-75-9 ]
  • [ 2715-70-0 ]
YieldReaction ConditionsOperation in experiment
51% With caesium carbonate In N,N-dimethyl-formamide at 50℃;
51% With caesium carbonate In N,N-dimethyl-formamide at 50℃;
  • 29
  • [ 2715-70-0 ]
  • [ 86-84-0 ]
  • [ 1093101-38-2 ]
YieldReaction ConditionsOperation in experiment
45% In tetrahydrofuran Reflux;
  • 30
  • [ 2715-70-0 ]
  • 3-chloro-β-nitrostyrene [ No CAS ]
  • [ 1547236-52-1 ]
YieldReaction ConditionsOperation in experiment
64% With copper(I) bromide; Trimethylacetic acid In dimethyl sulfoxide at 130℃; for 24h;
  • 31
  • [ 2715-70-0 ]
  • [ 101671-01-6 ]
  • [ 1547236-54-3 ]
YieldReaction ConditionsOperation in experiment
76% With copper(I) bromide; Trimethylacetic acid In dimethyl sulfoxide at 130℃; for 24h;
  • 32
  • [ 2715-70-0 ]
  • trans-1-(4-fluorophenyl)-2-nitro-ethene [ No CAS ]
  • [ 1547236-56-5 ]
YieldReaction ConditionsOperation in experiment
78% With copper(I) bromide; Trimethylacetic acid In dimethyl sulfoxide at 130℃; for 24h;
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