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[ CAS No. 2032-35-1 ] {[proInfo.proName]}

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Chemical Structure| 2032-35-1
Chemical Structure| 2032-35-1
Structure of 2032-35-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2032-35-1 ]

CAS No. :2032-35-1 MDL No. :MFCD00000214
Formula : C6H13BrO2 Boiling Point : No data available
Linear Structure Formula :BrCH2CH(OC2H5)2 InChI Key :LILXDMFJXYAKMK-UHFFFAOYSA-N
M.W : 197.07 Pubchem ID :74852
Synonyms :

Calculated chemistry of [ 2032-35-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.0
TPSA : 18.46 ?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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.64 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 5.08 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.1 mg/ml ; 0.00556 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 2032-35-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P264-P271-P302+P352-P304+P340+P310-P305+P351+P338 UN#:2810
Hazard Statements:H301-H315-H319-H330 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2032-35-1 ]

* 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.

  • Upstream synthesis route of [ 2032-35-1 ]
  • Downstream synthetic route of [ 2032-35-1 ]

[ 2032-35-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 106-45-6 ]
  • [ 2032-35-1 ]
  • [ 14315-14-1 ]
YieldReaction ConditionsOperation in experiment
2.77 g
Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 15 h;
Stage #2: at 175℃; for 0.75 h; 		12116] Step 112117] A mixture of 5.2 g ofbromoacetaldehyde diethylacetal and 10 ml of tetrahydrofuran was added to a mixture of 4.00 g of 4-methylbenzenethiol, 1.4 g of 60percent sodium hydride, and 35 ml of tetrahydroffiran. The reaction mixture was stirred for 15 hours at room temperature. Ten (10) ml of aqueous saturated ammonium chloride solution was added to the reaction mixture, and extraction was performed three times by using tert-butyl methyl ether. The collected organic layer was washed with water and saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure. The residues were added to a mixture of 5 g of diphosphorus pentoxide and lOg ofphosphoric acid that had been stirred for 45 minutes at 175° C., and the residue was stirred for 5 minutes. The reaction mixture was poured into ice water, and extraction was performed three times by using tert-butyl methyl ethet The collected organic layer was washed with water and saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure. The residues were subjected to silica gel colunm chromatography, thereby obtaining 2.77 g of 5-methylbenzo[b] thiophene
Reference： [1] Patent: US2015/282482, 2015, A1, . Location in patent: Paragraph 2116; 2117
  • 2
  • [ 4214-76-0 ]
  • [ 2032-35-1 ]
  • [ 25045-82-3 ]
YieldReaction ConditionsOperation in experiment
77.6%
Stage #1: With hydrogenchloride In ethanol at 20℃; Reflux
Stage #2: at 20℃; 		In a 250 mL single-necked flask, bromoacetaldehyde diethyl acetal (42.5 g, 215.7 mmol) was dissolved in 1 mol / L HCL(120 mL) and ethanol (20 mL), stirred at room temperature for 30 min, heated to reflux, stirred until the solution was clear, cooled to room temperature,Add NaHCO3 adjusted to near neutral,2-Amino-5-nitropyridine (15.0 g, 107.8 mmol) was added and reacted at room temperatureovernight. The reaction was completed, extracted with ethyl acetate (100mL × 3), the organic phase was collected and the solvent was evaporated to dryness under reduced pressure. The residue was passed through a silica gel column (PE:EA = 2: 1) to give 13.7 g of 6-nitroimidazo [1,2-a] pyridine yellow-brown crystals in a yield of 77.6percent.
Reference： [1] Patent: CN107129496, 2017, A, . Location in patent: Paragraph 0026-0028; 0014-0016; 0020-0022
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