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[ CAS No. 5402-60-8 ] {[proInfo.proName]}

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Chemical Structure| 5402-60-8
Chemical Structure| 5402-60-8
Structure of 5402-60-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5402-60-8 ]

CAS No. :5402-60-8 MDL No. :MFCD01310815
Formula : C9H11Cl Boiling Point : -
Linear Structure Formula :- InChI Key :HPVRFWQMBYLJRL-UHFFFAOYSA-N
M.W : 154.64 Pubchem ID :221154
Synonyms :

Calculated chemistry of [ 5402-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.14
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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 3.56
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.125 mg/ml ; 0.000809 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.304 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0103 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 5402-60-8 ]

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

Application In Synthesis of [ 5402-60-8 ]

* 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 [ 5402-60-8 ]

[ 5402-60-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5402-60-8 ]
  • [ 704-91-6 ]
  • 2,6-dimethylbenzyl 3-chloro-1-(2,6-dimethylbenzyl)-1H-indazole-6-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
195 mg To a solution of <strong>[704-91-6]1H-<strong>[704-91-6]indazole-6-carboxylic acid</strong></strong> (343 mg) in acetonitrile (10 mL) was addedN-chlorosuccinimide (313 mg), and the reaction mixture was stirred at 60°C for 2 hours. The reaction mixture was concentrated under reduced pressure, and then acetone (10 mL), potassium carbonate (883 mg) and 2,6-dimethylbenzyl chloride (724 mg) were added and the reaction mixture was stirred at room temperature for 2 days. The reaction mixture was quenched with water, and 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 (195 mg) as a white solid. 1H-NMR (400 MHz, CDCl3) delta: 7.79 (1H, d, J = 8.8 Hz), 7.65 (2H, d, J = 8.1 Hz) 7.26-7.23 (1H, m), 7.14 (2H, d, J = 7.6 Hz), 7.06-7.02 (1H, m), 6.92 (2H, d, J = 7.6 Hz), 5.54 (2H, s), 5.40 (2H, s), 2.42 (6H, s), 2.25 (6H, s).
  • 2
  • [ 5402-60-8 ]
  • [ 1015609-11-6 ]
  • methyl 1-(2,6-dimethylbenzyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
21 mg With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 160℃; for 0.5h;Microwave irradiation; (1) Synthesis of methyl 1-(2,6-dimethylbenzyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxyl ate [95-1] (hereinafter referred to as a compound [95-1]) To a solution of <strong>[1015609-11-6]methyl 1H-pyrrolo[3,2-b]pyridin-6-carboxylate</strong> (50 mg) in N-methyl-2-pyrrolidone (1 mL) were added potassium carbonate (158 mg) and 2,6-dimethylbenzyl chloride (91 mg), and then the reaction mixture was subj ected to microwave irradiation at 160C for 30 minutes. The reaction mixture was quenched with water, and 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 (21 mg) as a white solid. 1H-NMR (400 MHz, CDCl3) δ: 9.14 (1H, s), 8.45 (1H, s), 7.25 (1H, t, J = 7.3Hz), 7.15 (2H, d, J = 7.3 Hz), 7.02 (1H, d, J = 3.0 Hz), 6.67 (1H, d, J = 3.0 Hz), 5.33 (2H, s), 4.00 (3H, s), 2.26 (6H, s). ESI-MS found: 295 [M+H]+
  • 3
  • [ 5402-60-8 ]
  • [ 1015609-11-6 ]
  • 1-(2,6-dimethylbenzyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid [ No CAS ]
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