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[ CAS No. 307951-53-7 ] {[proInfo.proName]}

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Chemical Structure| 307951-53-7
Chemical Structure| 307951-53-7
Structure of 307951-53-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 307951-53-7 ]

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Product Details of [ 307951-53-7 ]

CAS No. :307951-53-7 MDL No. :MFCD12924600
Formula : C8H7ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OFCAZVVESRXGRC-UHFFFAOYSA-N
M.W : 166.61 Pubchem ID :21081675
Synonyms :

Calculated chemistry of [ 307951-53-7 ]      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 : 46.07
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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.186 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.437 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0207 mg/ml ; 0.000124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 307951-53-7 ]

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

Application In Synthesis of [ 307951-53-7 ]

* 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 [ 307951-53-7 ]

[ 307951-53-7 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 307951-53-7 ]
  • [ 79-22-1 ]
  • [ 1039122-55-8 ]
  • 2
  • [ 744209-64-1 ]
  • [ 307951-53-7 ]
  • 3
  • [ 307951-53-7 ]
  • (1,10-phenanthroline)(trifluoromethyl)copper(I) [ No CAS ]
  • [ 73183-34-3 ]
  • [ 1573171-66-0 ]
  • 4
  • [ 307951-53-7 ]
  • [ 73183-34-3 ]
  • [ 1573171-12-6 ]
  • 5
  • [ 307951-53-7 ]
  • N-D 4-chloro-2-methyl-7-azaindole [ No CAS ]
  • 6
  • [ 110-91-8 ]
  • [ 307951-53-7 ]
  • 2-methyl-4-(morpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 170℃; for 3h;Microwave irradiation; Morpholine (1.0 g, 11 mmol) and N,N-diisopropylethylamine (2 mL) wereadded to a mixture of 4-chloro-2-methyl-IH-pyrrolo[2,3-b]pyridine (1.0 g, 6.0 mmol) in 1- methylpyrrolidin-2-one (15 mL). The reaction mixture was heated at 170 C for 3 hoursin a microwave reactor, then diluted with water (30 mL) and extracted with ethyl acetate (2 x 50 mL). The combined organic layers were washed with saturated aqueous sodium chloride solution (50 mL), dried over sodium sulfate, filtered, and concentrated in vacuo; chromatography on silica gel (Gradient: 0% to 50% ethyl acetate in petroleum ether) provided the product as a white solid. Yield: 1.0 g, 4.6 mmol, 77%. H NMR (400 MHz,DMSO-d6) oe 11.24 (brs, 1H), 7.86 (d, J=5.4 Hz, 1H), 6.38 (d, J=5.5 Hz, 1H), 6.15-6.17 (m, 1 H), 3.74-3.79 (m, 4H), 3.26-3.31 (m, 4H), 2.33 (br s, 3H).
  • 7
  • [ 307951-53-7 ]
  • 3-iodo-2-methyl-4-(morpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
  • 8
  • [ 307951-53-7 ]
  • 3-iodo-2-methyl-1-[(4-methylphenyl)sulfonyl]-4-(morpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
  • 9
  • [ 307951-53-7 ]
  • [ 104-94-9 ]
  • N-(4-methoxyphenyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; potassium hydroxide; XPhos; In tert-butyl alcohol; at 100℃; for 2h; A stirred mixture of <strong>[307951-53-7]4-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine</strong> (20 mg, 0.12 mmol), 4-methoxyaniline (44 mg, 0.36 mmol), palladium(II) acetate (0.54 mg, 0.0024 mmol), 2- dicyclohexylphosphino-2?,4?,6?-triisopropylbiphenyl (2.9 mg, 0.006 mmol) and potassiumhydroxide (40 mg, 0.72 mmol) in t-BuOH (0.5 mL) was heated at 100 C for 2 h, then allowed to cool to ambient temperature. The resulting mixture was added to water (1 mL) and extracted with EtOAc (3 x 2 mL). The combined organic extracts were dried over sodium sulfate, filtered, and concentrated in vacuo. The residue was purified by silica gel chromatography, eluting with a gradient of CH2C12:MeOH - 100:0 to 90:10, to give the title compound. MS: m/z = 254.1 (M +1). ?H NMR (400 MHz, CD3OD) oe 7.69 (d, 1H, J= 5.8 Hz), 7.21 (m, 2H), 6.93 (m, 2H), 6.44 (d, 1H, J 5.8 Hz), 6.16 (q, 1H, J 1.0 Hz), 3.80 (s, 3H), 2.39 (d, 3H, J= 1.0 Hz).
  • 10
  • [ 52462-29-0 ]
  • [ 307951-53-7 ]
  • [Ru(η6-p-cymene)(2-methyl-4-chloro-7-azaindole)Cl2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 3h; General procedure: [Ru(mu-Cl)(eta6-p-cym)Cl]2 (0.1 mmol, 61.2 mg) was dissolved in methanol (5 mL) and left toreact with two molar equivalents of the corresponding naza. The reaction mixture was stirredat ambient temperature for 20 min (reactions with 5Braza and 5Faza), 2 h (reactions with aza,3Iaza and 3Claza) or 3 h (reactions with 2Me4Claza, 3Cl5Braza and 3I5Braza), until the yellow(for 2, 4 and 5), or light (for 8) or dark (for 1, 3, 6 and 7) orange product was formed. Theproducts (Fig 1) were isolated by filtration, washed with methanol (2 × 2 mL) and diethyl ether(3 × 5 mL) and dried under the infrared lamp (40C, 4 h). The yields were 60-80%.
  • 11
  • potassium tetraiodoplatinate [ No CAS ]
  • [ 307951-53-7 ]
  • cis-[PtI2(2Me4Claza)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; General procedure: The platinum(II) diiodido complexes 1±8 (Fig 1) were prepared using a slight modification ofthe recently reported protocol [21]. Briefly, 0.5 mmol (207.5 mg) of K2[PtCl4] was dissolved in5 mL of deionized water at 60 C and an excess of KI (415.0 mg; 2.5 mmol) was added to the red solution, which turned dark red over 10 min of stirring at 60 C. After cooling to ambienttemperature, 1.0 mmol of naza (118.1 mg for aza, 152.6 mg for 3Claza and 4Claza, 197.0 mg for3Braza, 4Braza 5Braza, 244.0 mg for 3Iaza and 166.6 mg for 2Me4Claza; Fig 1) dissolved in 5mL of methanol was poured in. The mixture was stirred overnight at ambient temperature andthe obtained yellow solid was removed by filtration and washed with deionized water (3 × 5mL), methanol (3 × 2 mL) and diethyl ether (3 × 5 mL). The products (yields ~90%) weredried under vacuum and stored in desiccator over silica gel.
  • 12
  • [ 307951-53-7 ]
  • (S)-tert-butyl (1-(2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)-2,4-dimethylpentan-2-yl)carbamate [ No CAS ]
  • (S)-tert-butyl (1-(2-cyano-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenoxy)-2,4-dimethylpentan-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl)]palladium(II); caesium carbonate; In tetrahydrofuran; water; at 65℃; for 5h;Inert atmosphere; A mixture of (S)-tert-butyl (2,4-dimethyl-l-(2-methyl-4-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2- yl)phenoxy) pentan-2-yl)carbamate (prepared using the procedure described in Example 285) (0.070 g, 0.156 mmol), 4-chloro-2- methylpyrimidine (0.02 g, 0.156 mmol), and tripotassium phosphate (2M Solution) (0.5 mL, 1.00 mmol) in THF (2 mL) was purged with nitrogen fori 5 min. XPhos 2nd generation precatalyst (0.037 g, 0.047 mmol) was added and the mixture purged for a further 5 min. The reaction mixture was then stirred at 75 C for 2.5 h. The reaction mixture was cooled to room temperature and diluted with THF (15 mL) and filtered through diatomaceous earth (Celite). The bed was washed with excess of THF. The filtrate was concentrated under reduced pressure. The crude product was purified by silica gel chromatography (ethyl acetate and pet ether) to afford (S)-tert- butyl (2,4-dimethyl-l -(2-methyl-4-(2-methylpyrimidin-4-yl)phenoxy)pentan-2- yl)carbamate (0.018 g, 0.036 mmol, 23% yield) as a yellow oil. LCMS (ESI) m/e 414.4 [(M+H) +, calcd for C24H36N3O3, 414.26]; LC/MS retention time (method A2); to = 2.30 min.
  • 13
  • [ 307951-53-7 ]
  • (S)-tert-butyl (1-(2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)-2,4-dimethylpentan-2-yl)carbamate [ No CAS ]
  • (S)-2-((2-amino-2,4-dimethylpentyl)oxy)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile [ No CAS ]
  • 14
  • [ 307951-53-7 ]
  • (S)-tert-butyl (2,4-dimethyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy)pentan-2-yl)carbamate [ No CAS ]
  • (S)-tert-butyl (2,4-dimethyl-1-(4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy)pentan-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% With chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl)]palladium(II); caesium carbonate; In tetrahydrofuran; water; at 65℃; for 4h;Inert atmosphere; A mixture of 4-chloro-2-methyl-lH-pyrrolo[2,3-Z>]pyridine (0.028 g, 0.141 mmol), (S)-tert-bu y (2,4-dimethyl-l-(4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)-2-(trifluoromethyl)phenoxy)pentan-2-yl)carbamate (prepared as described in Example 215, Parts A and B) (0.071 g, 0.141 mmol), and CS2CO3 (0.069 g, 0.212 mmol) in THF (2 mL) and water (0.667 mL) was purged with nitrogen for 15 min. XPhos 2nd generation precatalyst (0.017 g, 0.021 mmol) was added and nitrogen gas was bubbled through reaction mixture for 5 min and stirred at 65 C for 4 h. The reaction mixture was cooled to room temperature and diluted with THF (10 mL) and filtered through diatomaceous earth (Celite). The bed was washed with excess THF. The filtrate was concentrated under reduced pressure. The crude product was purified by silica gel chromatography (ethyl acetate and pet ether) to afford (S)-tert- butyl (2,4-dimethyl-l-(4-(2-methyl-lH-pyrrolo[2,3- )]pyridin-4-yl)-2- (trifluoromethyl)phenoxy)pentan-2-yl)carbamate (0.032 g, 0.062 mmol, 44% yield) as a pale yellow oil. LCMS (ESI) m/e 506.2 [(M+H)+, calcd for C27H36F3N3O3, 506.26]; LC/MS retention time (Method Al); fa = 2.80 min.
  • 15
  • [ 307951-53-7 ]
  • (S)-tert-butyl (2,4-dimethyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy)pentan-2-yl)carbamate [ No CAS ]
  • (S)-2,4-dimethyl-1-(4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy)pentan-2-amine [ No CAS ]
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