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[ CAS No. 5444-83-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5444-83-7
Chemical Structure| 5444-83-7
Chemical Structure| 5444-83-7
Structure of 5444-83-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5444-83-7 ]

CAS No. :5444-83-7 MDL No. :MFCD22207693
Formula : C9H11ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :FDRPGDDGRMEJSU-UHFFFAOYSA-N
M.W : 210.66 Pubchem ID :227574
Synonyms :

Calculated chemistry of [ 5444-83-7 ]

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 : 0.0
Molar Refractivity : 56.02
TPSA : 43.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.194 mg/ml ; 0.000919 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.159 mg/ml ; 0.000753 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0574 mg/ml ; 0.000272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 5444-83-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5444-83-7 ]

* 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 [ 5444-83-7 ]

[ 5444-83-7 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 5444-83-7 ]
  • [ 17356-08-0 ]
  • [ 6165-01-1 ]
YieldReaction ConditionsOperation in experiment
With propan-1-ol
  • 2
  • [ 5444-83-7 ]
  • [ 6943-34-6 ]
YieldReaction ConditionsOperation in experiment
With palladium on activated charcoal; ethanol; magnesium oxide Hydrogenation;
  • 3
  • [ 5444-83-7 ]
  • [ 2715-70-0 ]
YieldReaction ConditionsOperation in experiment
With ethanol; ammonia
  • 4
  • [ 41259-67-0 ]
  • [ 122-51-0 ]
  • [ 5444-83-7 ]
YieldReaction ConditionsOperation in experiment
With ethanesulfonic acid for 68h; Ambient temperature;
  • 5
  • [ 5444-83-7 ]
  • [ 124-40-3 ]
  • (9-Butyl-9H-purin-6-yl)-dimethyl-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% In ethanol for 18h; Ambient temperature;
  • 6
  • [ 5444-83-7 ]
  • [ 765-30-0 ]
  • (9-Butyl-9H-purin-6-yl)-cyclopropyl-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With triethylamine In ethanol for 72h; Ambient temperature;
YieldReaction ConditionsOperation in experiment
/BRN= 150825/;
  • 8
  • [ 87-42-3 ]
  • [ 71-36-3 ]
  • [ 5444-83-7 ]
YieldReaction ConditionsOperation in experiment
89% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 70℃; for 12h;
  • 9
  • [ 5444-83-7 ]
  • [ 141-97-9 ]
  • [ 1142812-38-1 ]
YieldReaction ConditionsOperation in experiment
89% With caesium carbonate In dimethyl sulfoxide at 60℃; for 2h;
  • 10
  • [ 5444-83-7 ]
  • [ 141-97-9 ]
  • [ 1142812-46-1 ]
YieldReaction ConditionsOperation in experiment
71% With potassium carbonate In dimethyl sulfoxide at 80℃; for 7h;
  • 11
  • [ 5444-83-7 ]
  • [ 141-97-9 ]
  • [ 1142812-51-8 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate In dimethyl sulfoxide at 20 - 80℃; Microwave irradiation;
65% With potassium carbonate In dimethyl sulfoxide at 120℃; for 8h;
  • 12
  • [ 5444-83-7 ]
  • [ 111-42-2 ]
  • [ 1181816-23-8 ]
YieldReaction ConditionsOperation in experiment
75% In water at 100℃; for 0.166667h; Microwave irradiation;
  • 13
  • [ 5444-83-7 ]
  • [ 123-54-6 ]
  • [ 1142812-51-8 ]
YieldReaction ConditionsOperation in experiment
76% With potassium carbonate In dimethyl sulfoxide at 80℃; for 0.166667h; Microwave irradiation;
  • 14
  • [ 5444-83-7 ]
  • [ 57625-28-2 ]
  • [ 62673-31-8 ]
  • [ 1510826-43-3 ]
YieldReaction ConditionsOperation in experiment
72% With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20 - 70℃; Inert atmosphere; regioselective reaction;
  • 15
  • [ 5444-83-7 ]
  • 7-butyl-7H-[1,2,4]triazolo[4,3-g]purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate / methanol / 1 h / Reflux 2: 12 h / Reflux
  • 16
  • [ 5444-83-7 ]
  • C9H14N6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate In methanol for 1h; Reflux;
  • 17
  • [ 109-65-9 ]
  • [ 87-42-3 ]
  • [ 5444-83-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 24h;
  • 18
  • [ 5444-83-7 ]
  • [ 98-80-6 ]
  • [ 1284287-32-6 ]
YieldReaction ConditionsOperation in experiment
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In toluene at 100℃; Inert atmosphere; Schlenk technique; Sealed tube;
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In ethanol; lithium hydroxide monohydrate; toluene at 100℃; for 18h;
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In ethanol; lithium hydroxide monohydrate; toluene at 100℃; for 18h; Inert atmosphere;
  • 19
  • [ 5444-83-7 ]
  • [ 98-80-6 ]
  • 9-butyl-6-(2-nitrophenyl)-9H-purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene / 100 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: tert.-butylnitrite; palladium diacetate; oxygen / 110 °C / 760.05 Torr / Schlenk technique; Sealed tube
  • 20
  • [ 5444-83-7 ]
  • [ 98-80-6 ]
  • 9-butyl-6-(o-tolyl)-9H-purine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / toluene; water monomer; ethanol / 18 h / 100 °C 2: [RhCp*(OAc)2] / methanol / 17 h / 50 °C / Electrolysis; Green chemistry
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