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[ CAS No. 1305336-09-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1305336-09-7
Chemical Structure| 1305336-09-7
Chemical Structure| 1305336-09-7
Structure of 1305336-09-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1305336-09-7 ]

CAS No. :1305336-09-7 MDL No. :MFCD30730163
Formula : C12H14N4 Boiling Point : -
Linear Structure Formula :- InChI Key :QVVAGHLYGKZDLG-UHFFFAOYSA-N
M.W : 214.27 Pubchem ID :121002377
Synonyms :

Calculated chemistry of [ 1305336-09-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.05
TPSA : 33.95 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 2.03 mg/ml ; 0.00946 mol/l
Class : Soluble
Log S (Ali) : -1.05
Solubility : 19.0 mg/ml ; 0.0886 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.158 mg/ml ; 0.000736 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 1305336-09-7 ]

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 [ 1305336-09-7 ]

* 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 [ 1305336-09-7 ]

[ 1305336-09-7 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 104-63-2 ]
  • [ 1305336-09-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 6 h / Reflux 2.1: thionyl chloride; pyridine / dichloromethane / 2 h / 20 °C 2.2: 8 h / 80 °C
  • 2
  • [ 13105-78-7 ]
  • [ 1305336-09-7 ]
YieldReaction ConditionsOperation in experiment
56.8% Stage #1: N-benzyl-N-(2-hydroxyethyl)prop-2-yn-1-amine With pyridine; thionyl chloride In dichloromethane at 20℃; for 2h; Stage #2: With sodium azide In N,N-dimethyl-formamide at 80℃; for 8h;
  • 3
  • [ 1305336-09-7 ]
  • [ 1575612-69-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-chloro-succinimide / acetonitrile / 12 h / 60 °C
  • 4
  • [ 1305336-09-7 ]
  • [ 1575612-75-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C
  • 5
  • [ 1305336-09-7 ]
  • [ 1575612-77-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-chloro-succinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C
  • 6
  • [ 1305336-09-7 ]
  • [ 1575607-48-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 5: lithium perchlorate / acetonitrile / 24 h / Inert atmosphere; Reflux
  • 7
  • [ 1305336-09-7 ]
  • [ 1575607-50-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-chloro-succinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 5: lithium perchlorate / acetonitrile / 24 h / Inert atmosphere; Reflux
  • 8
  • [ 1305336-09-7 ]
  • [ 1575607-46-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: hydrogen; palladium on activated charcoal / methanol / 20 °C
  • 9
  • [ 1305336-09-7 ]
  • [ 1575607-61-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 5: lithium perchlorate / acetonitrile / 24 h / Inert atmosphere; Reflux 6: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 12 h / 80 °C
  • 10
  • [ 1305336-09-7 ]
  • [ 1575607-64-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 5: lithium perchlorate / acetonitrile / 24 h / Inert atmosphere; Reflux 6: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 12 h / 80 °C
  • 11
  • [ 1305336-09-7 ]
  • [ 1575607-67-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 5: lithium perchlorate / acetonitrile / 24 h / Inert atmosphere; Reflux 6: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 12 h / 80 °C
  • 12
  • [ 1305336-09-7 ]
  • [ 1575607-70-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C 4: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 5: lithium perchlorate / acetonitrile / 24 h / Inert atmosphere; Reflux 6: caesium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 12 h / 80 °C
  • 13
  • [ 1305336-09-7 ]
  • 4,5,6,7-tetrahydro-[1,2,3]triazolo[1,5-a]pyrazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With hydrogen; palladium(II) hydroxide In methanol at 50℃;
  • 14
  • [ 1305336-09-7 ]
  • [ 1245782-69-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C
  • 15
  • [ 1305336-09-7 ]
  • [ 1251002-97-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: palladium(II) hydroxide; hydrogen / methanol / 50 °C 2: triethylamine / dichloromethane / 4 h / 20 °C 3: N-Bromosuccinimide / acetonitrile / 12 h / 60 °C
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