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[ CAS No. 10406-06-1 ] {[proInfo.proName]}

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Chemical Structure| 10406-06-1
Chemical Structure| 10406-06-1
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Product Details of [ 10406-06-1 ]

CAS No. :10406-06-1 MDL No. :MFCD05664007
Formula : C9H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JVZMBSGNSAHFCY-UHFFFAOYSA-N
M.W : 240.05 Pubchem ID :7018243
Synonyms :

Calculated chemistry of [ 10406-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.96
TPSA : 53.09 ?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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0827 mg/ml ; 0.000344 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0857 mg/ml ; 0.000357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0732 mg/ml ; 0.000305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 10406-06-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10406-06-1 ]

* 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 [ 10406-06-1 ]

[ 10406-06-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 32387-18-1 ]
  • [ 10406-06-1 ]
YieldReaction ConditionsOperation in experiment
100% A flask was charged with 1-(5-bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone (hb) (4.30 g, 14.72 mmol) and an aqueous solution of sodium hydroxide (180 mL, 20% wt.) was added. This mixture was refluxed for 2h30 then carefully acidified to pH = 1 with an aqueous solution of 6M HCl. During this acidification, the carboxylic acid precipitated. The resulting suspension was filtered. The solid was washed with water and dissolved in a mixture of ethyl acetate/methanol (about 9/1). The organic layer was dried over anhydrous MgSO4 and evaporated under vacuum. The desired product (2b) (3.528 g, 14.7 mmol) was obtained as a beige solid. Yield: quant. 1H NMR (300 MHz, DMSO-d6): delta = 7.30 (dd, J = 2.1 and 8.7 Hz, 1H, CH), 7.45 (d, J = 8.7 Hz, 1H, CH), 8.04 (d, J = 3.0 Hz, 1H, CH), 8.12 (d, J = 2.1 Hz, 1H, CH), 12.09 (br s, 1H, NH) ppm. 13C NMR (75.5 MHz, DMSO-d6): delta = 107.0 (C), 113.8 (CH), 114.4 (C), 122.6 (CH), 124.6 (CH), 127.8 (C), 133.4 (CH), 135.2 (C), 165.6 (CO) ppm.
100% A flask was charged with 1-(5-bromo-lH-indol-3-yl)-2,2,2-trifluoroethanone (hb) (4.30 g, 14.72 mmol) and an aqueous solution of sodium hydroxide (180 mL, 20% wt.) was added. This mixture was refluxed for 2h30 then carefully acidified to pH = 1 with an aqueous solution of 6M HCl. During this acidification, the carboxylic acid precipitated. The resulting suspension was filtered. The solid was washed with water and dissolved in a mixture of ethyl acetate/methanol (about 9/1). The organic layer was dried over anhydrous MgSO4 and evaporated under vacuum. The desired product (2b) (3.528 g, 14.7 mmol) was obtained as a beige solid. Yield: quant.1H NMR (300 MHz, DMSO-d6): delta = 7.30 (dd, J = 2.1 and 8.7 Hz, 1H, CH), 7.45 (d, J = 8.7 Hz, 1H, CH), 8.04 (d, J = 3.0 Hz, 1H, CH), 8.12 (d, J = 2.1 Hz, 1H, CH), 12.09 (br s, 1H, NH) ppm. 13C NMR (75.5 MHz, DMSO-d6): delta = 107.0 (C), 113.8 (CH), 114.4 (C), 122.6 (CH), 124.6 (CH), 127.8 (C), 133.4 (CH), 135.2 (C), 165.6 (CO) ppm.
24 g of the compound obtained in Preparation 1.1 is added to a solution of 46.1 g of potassium hydroxide in 25 ml of water, and is heated for 4 hours under reflux. The reaction mixture is cooled and is washed with ether, The aqueous phase is cooled to 5 C. and is then neutralized with a solution of phosphate buffer preloaded with 35% hydrochloric acid. The precipitate formed is drained and is washed with water. 15.6 g of the expected compound is obtained in the form of a white powder,m.p.=234 C.1H NMR: DMSO-d6 (250 MHz): delta (ppm): 7.32 (1H, d); 7.46 (1H, d); 8.06 (1H, s); 8.14 (1H, s); 12.00/7H, br).
2. Preparations of the compounds of formula (VIII: X = CH).Preparation 2.15-Bromo-1 /-/-indole-3-carboxylic acid(VIII): X = CH; R4 = Br; R5 = H.24 g of the compound obtained in Preparation 1 .1 is added to a solution of 46.1 g of potassium hydroxide in 25 ml of water, and is heated for 4 hours under reflux. The reaction mixture is cooled and is washed with ether. The aqueous phase is cooled to 5C and is then neutralized with a solution of phosphate buffer preloaded with 35% hydrochloric acid. The precipitate formed is drained and is washed with water. 15.6 g of the expected compound is obtained in the form of a white powder.m.p. = 234C.1H NMR: DMSO-de (250 MHz): delta (ppm): 7.32 (1 H, d); 7.46 (1 H, d); 8.06 (1 H, s); 8.14 (1 H, s); 12.00 (2H, br).
With sodium hydroxide; at 55℃; General procedure: One of compounds 3a-3f (20 mmol) was dissolved in DMF (10 mL). Trifluoroacetic anhydride (4.2 mL, 30 mmol) was added dropwise at 0C. After stirring for 3.5 h, water was added, the solid filtered off and treated with 20% NaOH (40 mL, 0.2 mol) at 55C overnight. Upon cooling down, the solution was extracted with Et2O. The aqueous phase was acidified with concentrated HCl and the residue was filtered off to give one of compounds 4a-4f.

  • 2
  • [ 19353-92-5 ]
  • [ 10406-06-1 ]
  • [ 1252802-29-1 ]
  • 3
  • 4-benzyloxy-3-methoxy-benzoic acid hydrazide [ No CAS ]
  • [ 10406-06-1 ]
  • [ 1252802-32-6 ]
  • 4
  • [ 10406-06-1 ]
  • [ 3291-03-0 ]
  • [ 1252802-30-4 ]
  • 6
  • [ 10406-06-1 ]
  • [ 103858-54-4 ]
  • 7
  • [ 10406-06-1 ]
  • [ 1354714-51-4 ]
  • 8
  • [ 10406-06-1 ]
  • [ 1354714-52-5 ]
  • 9
  • [ 10406-06-1 ]
  • [ 1354714-56-9 ]
YieldReaction ConditionsOperation in experiment
General procedure: The intermediatesindole-2(3)-carbohydrazide (2) and indole-3-carboxaldehyde(4) were prepared starting from commercially available indole,as described previously. Indole-3-carboxylic acids 1were prepared from the reaction of indole with trifluoroaceticanhydride followed by hydrolysis with sodium hydroxide. Toobtain the corresponding ester, a solution of indole-3-carboxylicacid 1 (1 mmol) in absolute ethanol (20 mL) was refluxed witha catalytic amount of concentrated sulfuric acid for 20 h and theresidue was extracted with ethyl acetate (30 mL), washed with asaturated sodium bicarbonate solution (20 mL), dried, andevaporated. As shown in Scheme 1, a solution of theappropriate ester (1 mmol) and hydrazine hydrate (2 mmol)in ethanol (15 mL) was refluxed for 24 h and cooled, and thesolid that was obtained was filtered and recrystallized fromethanol to give pure indole-2(3)-carbohydrazide (2) in 85-90% yield.For preparation of indole-3-carboxaldehydes 4, withcontinuous stirring, phosphorous oxychloride (8.41 mL, 90mmol) was added to 0 C dimethylformamide (28 mL, 370mmol) for 30 min followed by addition of a solution of indole 3(85.47 mmol) in DMF (10 mL, 130 mmol) at roomtemperature until it became a yellow paste. At the end of thereaction, 30 g of crushed ice was added to the paste followed bydropwise addition of a sodium hydroxide solution (1 N solution, 100 mL) while the mixture was being stirred. Theresulting suspension was heated rapidly to 90 C, cooled atroom temperature, and refrigerated overnight. The product wasfiltered, washed with water (2 × 100 mL), and air-dried toafford the pure indole-3-carboxaldehydes 4 in 80-90% yields(Scheme 1).Finally, to the mixture of indole-2(3)-carboxylic acidhydrazide 2 (1 mmol) and indole-3-carboxaldehyde 4 (1mmol) in absolute ethanol (20 mL) was added a catalyticamount of glacial acetic acid, and the mixture was refluxed at 80C for 5 h and cooled and the solid that separated out wasfiltered and recrystallized from ethanol to afford bis(indolyl)-hydrazide-hydrazones in 75-90% yields (Scheme 1).
  • 10
  • [ 10406-06-1 ]
  • [ 1354714-45-6 ]
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; ;