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[ CAS No. 17570-98-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 17570-98-8
Chemical Structure| 17570-98-8
Structure of 17570-98-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17570-98-8 ]

CAS No. :17570-98-8 MDL No. :MFCD02181196
Formula : C7H7Br2NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :BYKVUGZUYJUSKD-UHFFFAOYSA-N
M.W : 280.94 Pubchem ID :2776231
Synonyms :

Calculated chemistry of [ 17570-98-8 ]      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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0893 mg/ml ; 0.000318 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.363 mg/ml ; 0.00129 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 : 1.73

Safety of [ 17570-98-8 ]

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 [ 17570-98-8 ]

* 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 [ 17570-98-8 ]

[ 17570-98-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 17570-98-8 ]
  • [ 50607-30-2 ]
  • [ 845714-00-3 ]
YieldReaction ConditionsOperation in experiment
41.1% EXAMPLE 17 2-Pyridin-4-yl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one (alternative method) Bromoacetylpyridine hydrobromide (3.3 g, 11.78 mmol), piperidindione (2 g, 17.68 mmol) and ammonium acetate (3.63 g, 47.1 mmol) were dissolved in anhydrous ethanol (54 mL) and stirred at RT overnight. Ethyl acetate (200 mL) was added (precipitate formed) and the mixture was stirred at RT for 30'. The solid was filtered off and discarded, while the solution was concentrated under reduced pressure. The residue (orange-red solid, 4.8 g) was purified by flash chromatography (eluant DCM/MeOH 6:1). To the obtained pink solid (1.34 g, 6.28 mmol), dissolved in MeOH (140 mL), 4N HCl in dioxane (3.14 mL, 12.56 mmol) was added. The mixture (precipitate) was stirred for 30', then concentrated under reduced pressure to half of the volume, stirred 30' and filtered to yield the first crop (1.3 g). The mother liquor was concentrated to 20 mL and the second crop filtered out (0.12 g). The two crops were joined and washed twice with 95percent EtOH: first with 35 mL and 2 hours stirring, the second with 25 mL of ethanol. The collected solid was dried to yield 1.21 g of desired compound (41.1percent yield, purity>90percent). By working in an analogous way and starting from the corresponding bromoketoheteroaryl the following compounds were also obtained:
  • 2
  • [ 6396-76-5 ]
  • [ 17570-98-8 ]
  • N-(2,6-dimethylphenyl)-4-(2-pyridinyl)-1,3-thiazol-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% General procedure: 5.1.1 General procedure A (for synthesis of compounds 1-19). To 2-bromoacetylpyridine hydrobromide (1.0 equiv) in anhydrous ethanol (5 mL) was added the corresponding thiourea (1.0 equiv, 0.2 g) and the reaction mixture refluxed for 4 h. After cooling to ambient temperature the reaction mixture was poured into water. The pH of the mixture was adjusted to pH 8 with concentrated aqueous NH4OH and the mixture stirred for 2 h. The precipitate was filtered, washed with ethanol and dried to afford the title compound.
57% In ethanol; at 70℃; for 2h; General procedure: Compounds 17-29and 43-61 were prepared following this general protocol unless otherwise noted. To substituted2-bromoethanone in ethanol was added substituted thiourea (1.02 eq). The mixture wasstirred at 70C. The reaction was monitored via LC/MS. After 2 h, the reaction mixture wascooled to room temperature and precipitate was formed. The precipitate was collected by vacuumfiltration and washed with acetone. The solid was dissolved in 2 MNaOH (25 mL) and extracted with EtOAc (3 x 50 mL). The combined organic layers were dried over Na2SO4 andconcentrated in vacuo desired product.
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