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[ CAS No. 1000343-69-0 ] {[proInfo.proName]}

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Chemical Structure| 1000343-69-0
Chemical Structure| 1000343-69-0
Structure of 1000343-69-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1000343-69-0 ]

CAS No. :1000343-69-0 MDL No. :MFCD09026997
Formula : C8H7BrN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YLLZDOJZLKUKEA-UHFFFAOYSA-N
M.W : 211.06 Pubchem ID :24729264
Synonyms :

Calculated chemistry of [ 1000343-69-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.76
TPSA : 28.68 ?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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0844 mg/ml ; 0.0004 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.29 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0147 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1000343-69-0 ]

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 [ 1000343-69-0 ]

* 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 [ 1000343-69-0 ]

[ 1000343-69-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1000343-69-0 ]
  • [ 1074-40-4 ]
  • 6-bromo-1-(6-chloro-2-methoxypyrimidin-4-yl)-5-methyl-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
57.3% With caesium carbonate; In N,N-dimethyl-formamide; at 120.0℃; for 1.5h;Microwave irradiation; 6-Bromo-5-methyl-1 H-indazoie (50 mg, 0.237 mmol) and 4,6-dichloro-2-methoxypyrimidmne (127 mg, 0.711 mmol) was dissolved in DMF (3 mL), Cs2CO3 (154 mg, 0.474 mmol) was added and the mixture was stirrd at 120 °C for 1.5 h under microwave irradiation. Water (20 mL) and EtOAc (50 mL) were added to the reaction mixture. The layers were seperated and the aqueous layer was extracted by EtOAc (30 mL). The combined organic layers waswashed with saturated aqueous NaCI (50 mL x 2 times), dried over anhydrous Na2SO4 and then concentrated under the reduced pressure. The residue was purified by normal phase chromatography (ISCO, 24g column, PE: EtOAc= 100:0 --> 80:20) to afford 6-bromo-1-(6- chloro-2-methoxypyrimidin-4-yI)-5-methyl-1 H-indazole (48 mg, 0.136 mmol, 57.3 percent yield) as a white solid.LCMS: (mobile phase: 5-95percent acetonitrile), Rt = 4.47 mm in 5 mm; MS Calcd: 352; MSFound: 353 [M+1].1H NMR (DMSO-d6): 8.92 (s, 1H), 8.59 (s, 1H), 7.93 (s, IH), 7.60 (s, 1H), 4.08 (s, 3H)(Note:a CH3 peak is masked by the solvent DMSO)
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