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[ CAS No. 1206979-33-0 ] {[proInfo.proName]}

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Chemical Structure| 1206979-33-0
Chemical Structure| 1206979-33-0
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Product Details of [ 1206979-33-0 ]

CAS No. :1206979-33-0 MDL No. :MFCD17010105
Formula : C6H4ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AAJIQIWPVIWCGA-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :56932109
Synonyms :

Calculated chemistry of [ 1206979-33-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.9
TPSA : 41.57 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.662 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.85 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.112 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 1206979-33-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206979-33-0 ]

* 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 [ 1206979-33-0 ]

[ 1206979-33-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 871836-50-9 ]
  • [ 871836-51-0 ]
  • [ 1206979-33-0 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate; for 3h;Heating / reflux; (2) To the compound obtained in the above step (1) (1.4 g) was added phosphorus oxychloride (30 mL) and the mixture was refluxed under heating for 3 hours. The reaction mixture was concentrated and to the residue was added an aqueous saturated sodium hydrogencarbonate solution. The mixture was extracted with ethyl acetate and the extract was dried over magnesium sulfate and concentrated to give a mixture of 4-chloro-1H-pyrazolo[4,3-c]pyridine and 6-chloro-1H-pyrazolo[4,3-c]pyridine (0.81 g, yield: 51 percent). MS(APCI)m/z; 154/156 [M+H]+
  • 2
  • [ 1206979-33-0 ]
  • [ 1152093-60-1 ]
  • [ 1527525-00-3 ]
YieldReaction ConditionsOperation in experiment
57% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 100℃; for 3h; To a mixture of <strong>[1152093-60-1]tert-butyl 4-(6-bromopyridin-2-yl)-1,4-diazepane-1-carboxylate</strong> (2.55 g, 7.16 mmol) and 6-chloro-1H-pyrazolo[4,3-c]pyridine (1.0 g, 6.51 mmol) in 1,4-dioxane (20 mL) was added Cul (494 mg, 2.6 mmol), K2CO3 (3.6 g, 26 mmol), and diamine (460 mg, 5.2 mmol). The mixture was heated at 100 C for 3 hours, which was monitored by LCMS. After completion of the reaction, it was concentrated under reduced pressure. The crude was purified by silica gel chromatography using petroleum ether/EtOAc (2/1) as eluting solvents to afford tert-butyl 4-(6-(6-chloro-1H-pyrazolo[4,3-c]pyridin-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate as a yellow solid (1.6 g, 57%). MS (ESI) m/z: 429 [M+H] +.
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