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[ CAS No. 1404480-51-8 ] {[proInfo.proName]}

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Chemical Structure| 1404480-51-8
Chemical Structure| 1404480-51-8
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Product Details of [ 1404480-51-8 ]

CAS No. :1404480-51-8 MDL No. :MFCD27635053
Formula : C7H4BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PCAKPBMTPAECIY-UHFFFAOYSA-N
M.W : 242.03 Pubchem ID :84703023
Synonyms :

Calculated chemistry of [ 1404480-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.65
TPSA : 67.49 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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 0.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.4 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.597 mg/ml ; 0.00247 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.74 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 1404480-51-8 ]

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 [ 1404480-51-8 ]

* 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 [ 1404480-51-8 ]

[ 1404480-51-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1289193-46-9 ]
  • [ 1404480-51-8 ]
YieldReaction ConditionsOperation in experiment
89% With methanol; water; sodium hydroxide at 20℃; for 2h; 1 Compound 3 (12.00 g, 44.61 mmol) was dissolved in H2O (100 mL) and methanol (250 mL), and sodium hydroxide (5.35 g, 133.83 mmol) was added. After stirring for 2 hours at room temperature, the reaction solution was concentrated, diluted with H2O (100mL), and adjusted to pH 3-4 with 6mol/L hydrochloric acid. A large amount of solids were observed to precipitate. After filtration and drying, 9.60g of white solids were obtained 4. The yield is 89%.
With sodium hydroxide In ethanol at 50℃; for 24h;
With sodium hydroxide In ethanol at 50℃; for 24h;
With water; sodium hydroxide In ethanol at 50℃; for 24h;

  • 2
  • [ 1404480-51-8 ]
  • [ 1268455-04-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 0.5 h / 100 °C 2: dichloromethane / 0.17 h / 20 °C 3: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; 1,4-dioxane / 1 h / 100 °C
Multi-step reaction with 3 steps 1: thionyl chloride / 0.5 h / 100 °C 2: dichloromethane / 0.17 h / 20 °C 3: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; 1,4-dioxane / 1 h / 100 °C
Multi-step reaction with 3 steps 1: thionyl chloride / 0.5 h / 100 °C 2: dichloromethane / 0.17 h / 20 °C 3: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / water; 1,4-dioxane / 1 h / 100 °C
  • 4
  • [ 1404480-51-8 ]
  • [ 1404480-53-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 0.5 h / 100 °C 2: dichloromethane / 0.17 h / 20 °C
Multi-step reaction with 2 steps 1: thionyl chloride / 0.5 h / 100 °C 2: dichloromethane / 0.17 h / 20 °C
  • 5
  • [ 1404480-51-8 ]
  • [ 2567459-47-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.25 h 1.2: 0.33 h / Cooling with ice 1.3: 3 h / 20 °C 2.1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere 3.1: copper(I) thiophene-2-carboxylate / tetrahydrofuran / Inert atmosphere
  • 6
  • [ 1404480-51-8 ]
  • [ 2567459-57-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.25 h 1.2: 0.33 h / Cooling with ice 1.3: 3 h / 20 °C 2.1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere
  • 7
  • [ 1404480-51-8 ]
  • [ CAS Unavailable ]
  • [ 2567459-55-4 ]
YieldReaction ConditionsOperation in experiment
73% Stage #1: C7H4BrN3O2 With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 0.25h; Stage #2: With N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In tetrahydrofuran for 0.333333h; Cooling with ice; Stage #3: N,N-dimethylethylenediamine In tetrahydrofuran at 20℃; for 3h; 1 Compound 4 (0.10 g, 0.40 mmol) was dissolved in THF (15 mL), DIPEA (0.10 g, 0.80 mmol) was added and stirred for 15 min, HATU (0.17 g, 0.44 mmol) was added under ice bath and stirred for 20 min. After adding N,N-dimethylethylamine (35.00 mg, 0.48 mmol), the temperature was naturally raised to room temperature, and the reaction was continued for 3 hours. After the reaction, the reaction solution was spin-dried to dryness and separated using a silica gel column. The mobile phase was dichloromethane and methanol system (DCM:MeOH=50:1) and dried to obtain 0.09 g of white solid 5 with a yield of 73%.
  • 8
  • [ 1404480-51-8 ]
  • [ CAS Unavailable ]
  • [ 2567459-56-5 ]
YieldReaction ConditionsOperation in experiment
76% Stage #1: C7H4BrN3O2 With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 0.25h; Stage #2: With N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In tetrahydrofuran for 0.333333h; Cooling with ice; Stage #3: Propargylamine In tetrahydrofuran at 20℃; for 3h; 3 Compound 4 (9.60 g, 39.67 mmol) was dissolved in THF (150 mL), DIPEA (10.25 g, 79.34 mmol) was added and stirred for 15 min, HATU (16.59 g, 43.64 mmol) was added under ice bath and stirred for 20 min. After adding propargylamine (2.62g, 47.60mmol), it was naturally raised to room temperature and stirred for 3 hours. The reaction solution was concentrated, separated by silica gel column chromatography, and the mobile phase was dichloromethane and methanol system (DCM:MeOH=50:1), and dried to obtain 8.40 g of white powder 7 with a yield of 76%.
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