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[ CAS No. 5349-17-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 5349-17-7
Chemical Structure| 5349-17-7
Structure of 5349-17-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5349-17-7 ]

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Product Details of [ 5349-17-7 ]

CAS No. :5349-17-7 MDL No. :MFCD02681893
Formula : C7H7Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :RGALBQILADNMKA-UHFFFAOYSA-N
M.W : 280.94 Pubchem ID :2776239
Synonyms :

Calculated chemistry of [ 5349-17-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.34
TPSA : 29.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.198 mg/ml ; 0.000706 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.35 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.164 mg/ml ; 0.000582 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.63

Safety of [ 5349-17-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 5349-17-7 ]

* 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 [ 5349-17-7 ]

[ 5349-17-7 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 5349-17-7 ]
  • [ 50607-30-2 ]
  • [ 845714-00-3 ]
  • 2
  • [ 5349-17-7 ]
  • [ 581060-27-7 ]
  • 4-(2-oxo-2-pyridin-4-ylethylsulfanylmethyl)piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In 1,4-dioxane; for 16h; t-BuOK (44 mg, 400 mumol) was added to a stirred solution of 4-mercaptomethyl piperidine-1-carboxylic acid tert-butyl ester (Preparation 1, 50 mg, 216 mumol) and 2-bromo-l- pyridin-4-ylethanone hydrobromide (121 mg, 432 mumol) in anhydrous dioxane (3 mL). After 16 h, the reaction mixture was diluted with EtOAc (70 mL), before being washed with H2O (15 mL) and brine (15 mL). After drying (MgSO4), the organic phase was filtered, concentrated, and purified by column chromatography (IH-EtOAc, 1 : 1) to furnish the title compound: RT = 3.72 min; mlz (ES+) = 351.2 [M+ H]+.
  • 3
  • [ 5349-17-7 ]
  • [ 74-89-5 ]
  • [ 50607-30-2 ]
  • 1-Methyl-2-pyridin-4-yl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one [ No CAS ]
  • 4
  • [ 5349-17-7 ]
  • [ 17356-08-0 ]
  • [ 30235-28-0 ]
YieldReaction ConditionsOperation in experiment
95% COMPOUND 3a4-(Pyridin-4-yl)thiazol-2-amine. Synthesis of batch 1. A mixture of 4-(bromoacetyl)pyridine hydrobromide (2) (2.21 g, 7.90 mmol), thiourea (0.60 g, 7.90 mmol) in anhydrous EtOH (10 ml) was stirred in a Biotage microwave at 100 C for 30 min. After colling to room temperature, the solid precipitate was filtered, dried under vacuum.Synthesis of batch 2. A mixture of 4-(bromoacetyl)pyridine hydrobromide (2) (2.54 g, 9.06 mmol), thiourea (0.69 g, 9.06 mmol) in anhydrous EtOH (10 ml) was stirred in a Biotage microwave at 100 C for 30 min. After colling to room temperature, the solid precipitate was filtered, dried under vacuum.Synthesis of batch 3. A mixture of 4-(bromoacetyl)pyridine hydrobromide (2) (2.16 g, 7.73 mmol), thiourea (0.58 g, 7.73 mmol) in anhydrous EtOH (10 ml) was stirred in a Biotage microwave at 100 C for 30 min. After colling to room temperature, the solid precipitate was filtered, dried under vacuum.Batches 1, 2, and 3 were combined, suspended in an aqueous sat. solution of NaHC03 , filtered, dried under vacuum to provide the title compound as a pale pink solid (5.53 g, 31.27 mmol, 95%), 1H NMR (400 MHz, CD3OD) delta 8.49 (d, J= 6.3 Hz, 2H), 7.79 (d, J= 6.3 Hz, 2H), 7.25 (s, 1H).
93% A mixture of 2-bromo-l-pyridin-4-yl-ethanone hydrobromide (10 g, 35.59 mmol) and thiourea (2.71 g, 35.59 mmol) in absolute EtOH (100 mL) was re fluxed overnight. After cooling, the reaction mixture was diluted with water (400 mL), the pH was adjusted to 11 with ammonium hydroxide solution, and it was further stirred for 2h. The resulting precipitate was filtered, washed with water, and dried in vacuo to provide 5.85 g of 4-(2-amino- thiazol-4-yl)-pyridine as a pinkish solid (93% yield): 1H NMR (DMSO-dtf, ppm) delta 7.23 (broad s, 2H), 7.42 (s, 1H), 7.74 (d, 2H), 8.56 (d, 2H); [M+H]+ m/z 178
Example 1-61N- [4-(4-Pyridinyl)- 1 ,3-thiazol-2-yl] benzamide (99). [0314] 4-(4-Pyridinyl)-l,3-thiazol-2-amine (98). A mixture of bromoketone hydrobromide 1 (5.0 g, 17.8 mmol) and thiourea (1.36 g, 17.8 mmol) in EtOH (100 mL) was stirred at reflux temperature for 2 h. The mixture was cooled to 20 0C, diluted with water (50 mL), the pH adjusted to ca. 8 with aqueous NH3 and the mixture stirred at 0 0C for 1 h. The precipitate was filtered, washed with water (5 mL) and ether (5 mL) and dried to give amine 98 (2.70 g, 86%) as a pink powder: mp (EtOH/H2O) 278-282 0C [lit. (Westphal, G. et al, J Prakt. Chemie (Leipzig) 1976, 318, 875) mp (EtOH) 276-277 0C]; 1H NMR delta 8.53 (dd, J= 4.6, 1.6 Hz, 2 H, H-2', H-6'), 7.91 (dd, J= 4.6, 1.6 Hz, 2 H, H-3', H-5'), 7.38 (s, 1 H, H-5), 7.16 (br s, 2 H, NH2); MS m/z 178.3 (MH+, 100%).
  • 5
  • [ 6396-76-5 ]
  • [ 5349-17-7 ]
  • [ 1187669-29-9 ]
YieldReaction ConditionsOperation in experiment
91% Example 1-82 7V-(2,6-Dimethylphenyl)-4-(4-pyridinyl)-l,3-thiazol-2-amine (137). [0347] 7V-(2,6-dimethylphenyl)-4-(4-pyridinyl)-l,3-thiazol-2-amine (137). A mixture of bromoketone hydrobromide 1 (0.30 g, 1.1 mmol) and iV-(2,6- difluorophenyl)thiourea (136) (0.20 g, 1.1 mmol) in EtOH (15 mL) was stirred at reflux temperature for 1 h. The mixture was cooled to 20 0C, diluted with water (50 mL), the pH adjusted to ca. 8 with aqueous NH3 and the mixture stirred at 0 0C for 1 h. The precipitate was filtered, washed with water (5 mL) and dried. The crude solid was purified by column chromatography, eluting with EtOAc, to give amine 137 (0.28 g, 91%) as a white powder: mp (EtO Ac/pet, ether) 208-210 0C; 1U NMR δ 9.34 (s, 1 H, NH), 8.55 (dd, J= 4.6, 1.6 Hz, 2 H, H-2', H-6'), 7.72 (dd, J = <n="153"/>4.6, 1.6 Hz, 2 H, H-3', H-5'), 7.46 (s, 1 H, H-5), 7.12-7.19 (m, 3 H, H-3", H-4", H-5"), 2.23 (s, 6 H, 2 x CH3); 13C NMR δ 168.5, 149.9 (2), 147.9, 141.4, 137.7, 135.7 (2), 128.4 (2), 127.0, 119.8 (2), 106.1, 17.8 (2); MS m/z 282.6 (MH+, 100%). Anal, calcd for Ci6Hi5N3S: C, 68.30; H, 5.37; N, 14.93. Found: C, 68.52; H, 5.47; N, 15.14%.
  • 6
  • [ 5349-17-7 ]
  • [ 2293-07-4 ]
  • [ 61889-63-2 ]
YieldReaction ConditionsOperation in experiment
78% In neat (no solvent); for 0.0833333h;Microwave irradiation; Heating; General procedure: Microwave method: Equimolar quantities of 4-(bromomethyl)pyridinehydrobromide (2 mmol) and substituted N-phenylthiourea (2mmol) are mixed and MW irradiated at 120 C with a power of 300 W foran optimal reaction time. After the reaction was completed, the crudemixture was cooled to 50 C before being suspended in water andalkalinized with NH4OH. To get the desired thiazole derivatives (3a-g),the precipitate was filtered and recrystallized from ethanol.
60% [0244] 7V-(4-Methoxyphenyl)-4-(4-pyridinyl)-l,3-thiazol-2-amine (27). A mixture of bromoketone hydrobromide 1 (1.26 g, 4.50 mmol) and 4- methoxyphenylthiourea (26) (0.82 g, 4.50 mmol) in EtOH (20 mL) was stirred at reflux temperature for 1 h. The mixture was cooled to 20 0C, diluted with water (50 mL), the pH adjusted to ca. 8 with aqueous NH3 and the mixture stirred at 5 0C for 2 h. The precipitate was filtered, washed with water (5 mL) and dried. The crude solid was purified by column chromatography, eluting with EtOAc, to give amine 27 (0.76 g, 60%) as a cream powder: mp (EtOAc) 178-180 0C; 1H NMR δ 10.13 (br s, 1 H, NH), 8.61 (dd, J= 4.5, 1.6 Hz, 2 H, H-2', H-6'), 7.83 (dd, J= 4.5, 1.6 Hz, 2 H, H-3', H-5'), 7.60 (m, 3 H, H-5, H-3", H-5"), 6.95 (ddd, J= 6.8, 3.5, 2.2 Hz, 2 H, H-2", H-6"), 3.74 (s, 3 H, OCH3); 13C NMR δ 164.1, 154.2, 150.0 (2), 147.6, 141.0, 134.4, 119.8 (2), 118.7 (2), 114.2 (2), 106.6, 55.1; MS m/z 284.5 (MH+, 100%). Anal, calcd for Ci5Hi3N3OS: C, 63.58; H, 4.62; N, 14.83. Found: C, 63.45; H, 4.65; N, 14.82%.
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