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[ CAS No. 2014-83-7 ] {[proInfo.proName]}

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Chemical Structure| 2014-83-7
Chemical Structure| 2014-83-7
Structure of 2014-83-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2014-83-7 ]

CAS No. :2014-83-7 MDL No. :MFCD00000897
Formula : C7H5Cl3 Boiling Point : -
Linear Structure Formula :Cl2C6H3CH2Cl InChI Key :LBOBESSDSGODDD-UHFFFAOYSA-N
M.W : 195.47 Pubchem ID :74832
Synonyms :

Calculated chemistry of [ 2014-83-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.22
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0614 mg/ml ; 0.000314 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.212 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00434 mg/ml ; 0.0000222 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 2014-83-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2014-83-7 ]

* 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 [ 2014-83-7 ]

[ 2014-83-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2014-83-7 ]
  • [ 24985-85-1 ]
  • [ 313951-92-7 ]
  • 2
  • [ 2014-83-7 ]
  • [ 7746-27-2 ]
  • 6-bromo-1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
10.4 g With potassium carbonate; In N,N-dimethyl-formamide; at 1 - 40℃; for 20h; (1) Synthesis of 6-bromo-1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole [1-1] (hereinafter referred to as a compound [1-1]) To a solution of <strong>[7746-27-2]6-bromo-3-methyl-1H-indazole</strong> (9.57 g), which was obtained by the method described in the document (JP 2009-528363 W), in N,N-dimethylformamide (100 mL), were added potassium carbonate (12.6 g) and 2,6-dichlorobenzyl chloride (9.79 g) and the mixture was stirred at room temperature for 20 hours. The reaction mixture was quenched with water, and the mixture was extracted with ethyl acetate. The obtained organic layer was dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography to give the titled compound (10.4 g) as a white solid. 1H-NMR (400 MHz, CDCl3) delta: 7.55 (1H, s), 7.47 (1H, d, J = 8.5 Hz), 7.38 (2H, d, J = 8.1 Hz), 7.25 (1H, d, J = 5.9 Hz), 7.22-7.20 (1H, m), 5.66 (2H, s), 2.50 (3H, s).
  • 3
  • [ 2014-83-7 ]
  • [ 22387-37-7 ]
  • 3-(2,6-dichloro-benzyl)-8-methyl-3H-purin-6-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
5% In N,N-dimethyl-formamide; at 85.0℃; A mixture of <strong>[22387-37-7]8-methyl-9H-purin-6-ylamine</strong> (150 mg, 1.0 mmol) and l,3-dichloro-2- chloromethyl-benzene (214 mg, 1.1 mmol) in DMF (3 mL) was stirred at 85 C overnight. The mixture was cooled and filtered. The filtrate was purified by prep-HPLC (NH4HCO3 system) to give 3-(2,6-dichloro-benzyl)-8-methyl-3H-purin-6-ylamine (2 mg, yield: 5 %) as white solid. 1H NMR (400 MHz, DMSO- d): d = 7.82 (s, 1H), 7.70 (brs, 2H), 7.60-7.58 (m, 2H), 7.51-7.47 (m, 1H), 5.67 (s, 2H), 2.38 (s, 3H). MS: m/z 308.0 (M+H+).
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