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[ CAS No. 1426421-76-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1426421-76-2
Chemical Structure| 1426421-76-2
Chemical Structure| 1426421-76-2
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Product Details of [ 1426421-76-2 ]

CAS No. :1426421-76-2 MDL No. :MFCD26793730
Formula : C7H3Cl2IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SMVSNRUXCYESPW-UHFFFAOYSA-N
M.W : 312.92 Pubchem ID :71279742
Synonyms :

Calculated chemistry of [ 1426421-76-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.83
TPSA : 28.68 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 4.25
Consensus Log Po/w : 3.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.00915 mg/ml ; 0.0000293 mol/l
Class : Moderately soluble
Log S (Ali) : -3.78
Solubility : 0.0525 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00263 mg/ml ; 0.00000839 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.18

Safety of [ 1426421-76-2 ]

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 [ 1426421-76-2 ]

* 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 [ 1426421-76-2 ]

[ 1426421-76-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1426421-76-2 ]
  • [ 74-88-4 ]
  • [ 1426421-77-3 ]
YieldReaction ConditionsOperation in experiment
68% Stage #1: 5,6-dichloro-3-iodo-1H-indazole With potassium <i>tert</i>-butylate In tetrahydrofuran at 0℃; for 0.5h; Stage #2: methyl iodide In tetrahydrofuran at 0 - 20℃; 67.4 Step 45 ,6-Dichloro-3 -iodo- 1 -methyl- 1 H-indazole Step 45 ,6-Dichloro-3 -iodo- 1 -methyl- 1 H-indazoleTo a solution of 5, 6-dichloro-3 -iodo- 1 H-indazole (820 mg, 2.62 mmol) in THF (8 ml) at 0°C was added KOt-Bu (412 mg, 3.67 mmol). The reaction mixture was stirred at 0°C for 30 min then added iodomethane (0.23 ml, 3.67 mmol). Stirred at 0°C for 30 min then warmed to room temperature and stirred for 1.5 hr. The reaction was quenched with water and extracted with EtOAc (2x). The combined organics were dried over MgS04 and concentrated. The crude residue was absorbed on silica gel and purified by chromatography with 20%> to 30%>EtOAc/hexanes to afford 585 mg (68%) of 5,6-dichloro-3-iodo-l-methyl-lH-indazole as a light yellow solid. 1H NMR (CDC13, 400 MHz): ? (ppm) 7.61 (s, 1H), 7.56 (s, 1H), 4.09 (s, 3H). The minor 5, 6-dichloro-3-iodo-2 -methyl- 1 H-indazole regioisomer was also observed but not isolated.
  • 2
  • [ 2387-08-8 ]
  • [ 1426421-76-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: acetic anhydride / chloroform / 0 - 20 °C 1.2: Reflux 2.1: iodine; potassium hydroxide / N,N-dimethyl-formamide / 0.75 h / 20 °C
  • 3
  • [ 7494-45-3 ]
  • [ 1426421-76-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ammonium chloride; iron / tetrahydrofuran; water; methanol / 3 h / 100 °C 2.1: acetic anhydride / chloroform / 0 - 20 °C 2.2: Reflux 3.1: iodine; potassium hydroxide / N,N-dimethyl-formamide / 0.75 h / 20 °C
  • 4
  • [ 124691-76-5 ]
  • [ 1426421-76-2 ]
YieldReaction ConditionsOperation in experiment
99% With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 0.75h; Step 35 ,6 -Dichloro -3 -iodo - 1 H-indazo leTo a solution of 5, 6-dichloro-l H-indazole (0.50 g, 2.67 mmol) in DMF (8 ml) at room temperature was added powdered potassium hydroxide (450 mg, 8.02 mmol) and iodine (1.02 g, 4.01 mmol). The maroon reaction mixture was stirred at room temperature for 45 min then quenched with 10%> aqueous Na2S203 and diluted with water. The mixture was extracted with EtOAc (2x). The combined organics were washed with water (3x), dried over MgS04 and concentrated to afford 827 mg (99%) of 5,6-dichloro-3-iodo-lH-indazole as a pale yellow solid. 'H NMR (DMSO-dg, 400 MHz): ? (ppm) 13.79 (s, 1H), 7.94 (s, 1H), 7.72 (s, 1H).
  • 5
  • [ 1426421-76-2 ]
  • [ 1426416-77-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.5 h / 0 °C 1.2: 0 - 20 °C 2.1: isopropylmagnesium chloride / tetrahydrofuran / 0.25 h / -10 °C 2.2: -10 - 20 °C 3.1: tetrakis(triphenylphosphine) palladium(0); copper(l) iodide / N,N-dimethyl-formamide / 1.5 h / 90 °C 4.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C 4.2: 0.5 h / 20 °C
  • 6
  • [ 1426421-76-2 ]
  • [ 1426426-40-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.5 h / 0 °C 1.2: 0 - 20 °C 2.1: isopropylmagnesium chloride / tetrahydrofuran / 0.25 h / -10 °C 2.2: -10 - 20 °C
  • 7
  • [ 1426421-76-2 ]
  • [ 1426421-78-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.5 h / 0 °C 1.2: 0 - 20 °C 2.1: isopropylmagnesium chloride / tetrahydrofuran / 0.25 h / -10 °C 2.2: -10 - 20 °C 3.1: tetrakis(triphenylphosphine) palladium(0); copper(l) iodide / N,N-dimethyl-formamide / 1.5 h / 90 °C
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