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[ CAS No. 1036027-54-9 ] {[proInfo.proName]}

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Chemical Structure| 1036027-54-9
Chemical Structure| 1036027-54-9
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Product Details of [ 1036027-54-9 ]

CAS No. :1036027-54-9 MDL No. :MFCD06659680
Formula : C8H5F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :KHAGHXUTEFDDOD-UHFFFAOYSA-N
M.W : 186.13 Pubchem ID :30772117
Synonyms :

Calculated chemistry of [ 1036027-54-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.1
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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.278 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.681 mg/ml ; 0.00366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.0296 mg/ml ; 0.000159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1036027-54-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1036027-54-9 ]

* 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 [ 1036027-54-9 ]

[ 1036027-54-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1036027-54-9 ]
  • [ 98-59-9 ]
  • [ 1036027-56-1 ]
YieldReaction ConditionsOperation in experiment
92% With sodium hydride; In tetrahydrofuran; at 20 - 40℃; [0187] To a stirred solution of sodium hydride (6.2g, 156 mmol, 60% dispersion), tosyl chloride ( 27g, 141.8 mmol), in anhydrous THF (20OmL) under a nitrogen atmosphere was added a solution of 5-trifluoromethyl-lH-pyrrolo[2,3-b]pyridine (26.38g, 141.8mmol) inTHF (15OmL) dropwise at a rate which maintained the internal temperature of the reaction <n="61"/>below 40 0C. The reaction mixture was stirred overnight at room temperature and analysis by LCMS showed no starting material remained after this time. The reaction mixture was concentrated to remove most of THF and diluted with DCM and water. The organic layer was separated and the aqueous layer further extracted with DCM. The organic layers are combined and washed with brine, dried over magnesium sulphate and concentrated to a volume which was appropriate to load onto the top of a silica plug (30OmL) pre-wet with DCM, and the silica was washed with 2.5L DCM. The filtrate was concentrated to give the product as a slightly brown solid (44.1g, 92% yield).
  • 2
  • [ 1036027-52-7 ]
  • [ 1036027-54-9 ]
YieldReaction ConditionsOperation in experiment
59% [0186] To a stirred solution of potassium tert-butoxide (53.6g, 479 mmol) in anhydrous NMP (20OmL) under a nitrogen atmosphere at 80 0C was added a solution of 5-trifluoromethyl-3- ((trimethylsilyl)ethynyl)pyridin-2-amine (62g, 239 mmol) in NMP (10OmL) at a rate to maintain the internal temperature below 100 0C. After complete addition the reaction was deemed complete by LCMS. The reaction mixture was allowed to cool to room temperature and poured carefully into sarurated'brine (70OmL) cooled in an ice bath to 10 0C. The precipitate that formed was aged for 45 min at this temperature and isolated by filtration through buchner funnel. The collected precipitate was stirred in ethyl acetate (1 litre) and water then filtered through celite to remove insoluble polymeric material and organic layer was separated. The aqueous layer was further extracted with ethyl acetate and the combined organic layers dried over magnesium sulfate and concentrated to give a brown solid which was triturated by stirring for an hour in hot heptane and then cooling before filtration, to afford 5- Trifluoromethyl -lH-pyrrolo[2,3-b]pyridine as a crystalline solid (26.38g, 59% yield).
48% With potassium tert-butylate; In 1-methyl-pyrrolidin-2-one; at 80℃; for 4h;Inert atmosphere; [0524] To a stirred solution of 5-(trifluoromethyl)-3-((trimethylsilyl) ethynyl) pyridin-2- amine (100 g, 329 mmol) in NMP (600 mL) at room temperature under an argon atmosphere was added potassium tertiary butoxide (92 g, 778 mmol). The reaction mixture was stirred at 80 C for 4 h. After consumption of starting material (by TLC), the reaction mixture was diluted with water (200 mL) and extracted with EtOAc (2 x 200 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain 5- (trifluoromethyl)- 1H-pyrrolo [2,3-bj pyridine (35 g, 48%) as a pale brown solid.?H NMR (DMSO-d6, 400 MHz): 12.18 (s, 1H), 8.54 (s, 1H), 8.38 (s, 1H), 7.69 (d, 1H), 6.60 (s, 1H); TLC: 30% EtOAc Hexane (Rj: 0.3).
With potassium tert-butylate; In 1-methyl-pyrrolidin-2-one; at 90℃; for 3h; c) 5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridine can be prepared as follows: A solution of 3.4 g of 5-trifluoromethyl-3-[(trimethylsilyl)ethynyl]pyridin-2-amine and 2.96 g of potassium tert-butylate in 55 cm3 of N-methylpyrrolidinone is heated at 90 C. for three hours. The mixture is cooled to room temperature then poured slowly into 250 cm3 of water saturated with ammonium chloride. The mixture is diluted with ethyl acetate, filtered and the phases are separated into their isomers and the aqueous phase is extracted with ethyl acetate (2*100 cm3). The organic phases are combined, dried over magnesium sulphate and concentrated under vacuum. The residue is taken up slowly in water and the resultant suspension is filtered. The solid is dried under vacuum to obtain 1.58 g of 5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridine in the form of a brown powder with the following characteristics: LC-MS: retention time 3.55 min; 187(+)=(M+H)(+). 1H-NMR spectrum at 400 MHz: 6.63 (dd, J=1.7 and 3.5 Hz, 1H); 7.69 (dd, J=2.2 and 3.5 Hz, 1H); 8.38 (d, J=1.7 Hz, 1H); 8.55 (d, J=2.2 Hz, 1H); 12.16 (s broad, 1H).
  • 3
  • [ 1036027-54-9 ]
  • [ 27006-76-4 ]
  • 1,3-dimethyl-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]-1H-pyrazole-4-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% Reference Example 2011,3-dimethyl-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]-1H-pyrazole-4-carbaldehydeTo a solution of <strong>[1036027-54-9]5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine</strong> (8.08 g) in N,N-dimethylformamide (80 mL), which was cooled at 0 C. in an ice bath, was added 60% sodium hydride (in oil, 1.89 g) with stirring, and the mixture was stirred at 0 C. for 30 min. 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde (6.25 g) was added to this reaction mixture at 0 C., and the reaction mixture was stirred at 80 C. for 8 hr. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and filtrated. The filtrate was concentrated, and the residue was subjected to silica gel column chromatography (hexane-ethyl acetate 70:30, v/v), and crystallized from hexane-ethyl acetate to give the title compound (8.40 g, yield 69%) as colorless crystals.1H-NMR (300 MHz, CDCl3) delta:2.57 (s, 3H), 3.68 (s, 3H), 6.89 (d, J=3.8 Hz, 1H), 7.46 (d, J=3.6 Hz, 1H), 8.30 (d, J=1.5 Hz, 1H), 8.62 (d, J=1.3 Hz, 1H), 9.63 (s, 1H).
  • 4
  • [ 1036027-54-9 ]
  • [ 100-97-0 ]
  • [ 1135283-53-2 ]
YieldReaction ConditionsOperation in experiment
With water; acetic acid; for 2.5h;Reflux; b) <strong>[1036027-54-9]5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridine</strong>-3-carbaldehyde can be prepared as follows: Add 926 mg of 1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane to a mixture of 820 mg of <strong>[1036027-54-9]5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridine</strong> in 6 cm3 of water and 3 cm3 of acid acetic. Reflux the reaction mixture for two hours and thirty minutes. Then add 6 cm3 of water to the hot mixture. On returning to a temperature close to 25 C., the mixture is extracted with ethyl acetate (40 cm3). The organic phase is washed with a saturated solution of sodium chloride, dried over magnesium sulphate and concentrated under vacuum. The residue is purified by chromatography on silica (elution with a 20-100% gradient of ethyl acetate in heptane) to obtain 123 mg of <strong>[1036027-54-9]5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridine</strong>-3-carbaldehyde in the form of a beige powder with the following characteristics: LC-MS: retention time 3.14 min; 215(+)=(M+H)(+). 1H-NMR spectrum at 400 MHz: 8.67 (d, J=2.4 Hz, 1H); 8.75 (d, J=2.4 Hz, 1H); 8.69 (s, 1H); 10.00 (s, 1H); 13.17 (s broad, 1H).
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