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[ CAS No. 342613-67-6 ] {[proInfo.proName]}

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Chemical Structure| 342613-67-6
Chemical Structure| 342613-67-6
Structure of 342613-67-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 342613-67-6 ]

CAS No. :342613-67-6 MDL No. :MFCD11111834
Formula : C7H4BrClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LBPZKTZBYAXZDD-UHFFFAOYSA-N
M.W : 231.48 Pubchem ID :46739118
Synonyms :

Calculated chemistry of [ 342613-67-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.9
TPSA : 17.3 ?2

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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0217 mg/ml ; 0.0000936 mol/l
Class : Moderately soluble
Log S (Ali) : -3.45
Solubility : 0.0816 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0636 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 342613-67-6 ]

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

Application In Synthesis of [ 342613-67-6 ]

* 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 [ 342613-67-6 ]

[ 342613-67-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 476620-22-1 ]
  • [ 342613-67-6 ]
  • [ 1146614-35-8 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; water; at 120℃; for 0.166667h;Microwave radiation; 3-Bromo-7-chloro-imidazo-[1,2-a]-pyridine (1 eq, 2.59 mmol, 600 mg) and 3-(1H- pyrazolyl)-phenylboronic acid (1.2 eq, 1.04 mmol, 195 mg) are dissolved in DME (5 ml) and water (1.5 ml) and Na2CO3 (0.65 eq, 1.68 mmol, 209 mg) is added. PdCl2(PPh3)2 (0.04 eq, 0.104 mmol, 72.8 mg) is added and the reaction mixture is heated using microwave radiation at 120C for 10 min. At the completion of this time <n="116"/>the solvent is removed in vacuo and the reaction mixture is purified by flash column chromatography eluting with 9:1 DCM/MeOH to yield 7-chloro-3-(3-pyrazol-1-yl- phenyl)-imidazo[1,2-a]pyridine as a brown solid; [M+H]+ = 295
  • 2
  • [ 4532-25-6 ]
  • [ 342613-67-6 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 0℃; for 1h; 7-Chloro-imidazo-[1,2-a]-pyridine (1 eq, 38.9 mmol, 5.93 g) is dissolved in DMF (20 ml) at 0C and NBS (1.1 eq, 42.8 mmol, 7.61 g) is added. The reaction mixture is stirred for Ih at 0C and is diluted with EtOAc. The reaction mixture is washed with NaHCO3 and brine, dried over MgStheta4, filtered and evaporated. The product is purified by flash column chromatography eluting with 8:2 DCM/MeOH to afford 3- bromo-<strong>[4532-25-6]7-chloro-imidazo-[1,2-a]-pyridine</strong> as a brown solid; [M+H]+ = 232
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