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[ CAS No. 1379277-37-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1379277-37-8
Chemical Structure| 1379277-37-8
Chemical Structure| 1379277-37-8
Structure of 1379277-37-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1379277-37-8 ]

CAS No. :1379277-37-8 MDL No. :MFCD18205048
Formula : C7H4FN Boiling Point : -
Linear Structure Formula :- InChI Key :RZCTZTABYLWGCQ-UHFFFAOYSA-N
M.W : 121.11 Pubchem ID :74891425
Synonyms :

Calculated chemistry of [ 1379277-37-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.13
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.68 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 9.66 mg/ml ; 0.0798 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.555 mg/ml ; 0.00458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1379277-37-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2810
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1379277-37-8 ]

* 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 [ 1379277-37-8 ]

[ 1379277-37-8 ] Synthesis Path-Downstream   1~3

  • 1
  • bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] [ No CAS ]
  • [ 1379277-37-8 ]
  • C17H19Cl2FIrN [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% In dichloromethane for 3h; Schlenk technique; Inert atmosphere;
  • 2
  • [ 1015610-31-7 ]
  • [ 1379277-37-8 ]
  • 4-chloro-5-((4-fluoropyridin-2-yl)ethynyl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.2% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In acetonitrile at 80℃; 44.1 Step 1: Preparation of 4-chloro-5-((4-fluoropyridin-2-yl)ethynyl)-1H-pyrrolo[2,3-b]pyridine Intermediate 4a (1g, 3.6mmol, refer to the preparation method of Example 1), 2-ethynyl-4-fluoropyridine (4.3mmol), Pd(PPh3)2Cl2 (126mg, 0.18mmol), CuI (34mg, 0.18mmol) and 1ml of triethylamine were added to 25ml of acetonitrile, Heat to reflux at 80°C. After the reaction was completed, the solvent was evaporated, EtOAc was added for extraction, Wash the organic layer with water (2×100ml) and saturated brine (1×100ml) successively, And dried over anhydrous sodium sulfate, and concentrated under reduced pressure to obtain the crude compound, Purified by silica gel chromatography (PE:EA=10:1), The corresponding solid compound 4-chloro-5-((4-fluoropyridin-2-yl)ethynyl)-1H-pyrrolo[2,3-b]pyridine is obtained, 584.7mg, yield 80.2%.
  • 3
  • [ 1015610-31-7 ]
  • [ 1379277-37-8 ]
  • N-cyclohexyl-5-((4-fluoropyridin-2-yl)ethynyl)-1H-pyrrolo[2,3-b]pyridin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / acetonitrile / 80 °C 2: sodium t-butanolate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; tris-(dibenzylideneacetone)dipalladium(0) / 1,4-dioxane / 130 °C
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