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[ CAS No. 2274-42-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2274-42-2
Chemical Structure| 2274-42-2
Structure of 2274-42-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2274-42-2 ]

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Product Details of [ 2274-42-2 ]

CAS No. :2274-42-2 MDL No. :MFCD00014743
Formula : C3H5NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :FOTRKCAZUSJCQD-UHFFFAOYSA-N
M.W : 119.14 Pubchem ID :75283
Synonyms :

Calculated chemistry of [ 2274-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.25
TPSA : 66.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.27
Log Po/w (XLOGP3) : -1.42
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : -0.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.38
Solubility : 287.0 mg/ml ; 2.41 mol/l
Class : Highly soluble
Log S (Ali) : 0.53
Solubility : 404.0 mg/ml ; 3.39 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.63
Solubility : 27.7 mg/ml ; 0.233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 2274-42-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302+H312+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2274-42-2 ]

* 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 [ 2274-42-2 ]

[ 2274-42-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 26260-02-6 ]
  • [ 19591-17-4 ]
  • [ 2274-42-2 ]
  • 7-(methylsulfonyl)indolo[1,2-a]quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% General procedure: A dry sealed tube was charged with a magnetic stirrer, substituted<strong>[19591-17-4]N-(2-iodophenyl)acetamide</strong> (100 mg for each example,0.38 mmol), malononitrile or 2-sulfonylacetonitriles(0.46 mmol, 1.2 equiv), CuI (0.038 mmol, 0.1 equiv), L-proline(0.076 mmol, 0.2 equiv), and K2CO3 (0.76 mmol, 2 equiv) in0.77 mL of DMSO. The tube was evacuated and backfilled withargon and the process was repeated three times. The mixturewas stirred at 80 C for 12 h under an argon atmosphere.After the starting material was consumed completely,2-iodobenzaldehyde (0.4 mmol, 1.05 equiv) with 0.77 mL ofDMSO was charged successively to the tube via syringe,and then the resulting mixture was stirred at 80 C foranother 12 h under an argon atmosphere. After thereaction was complete, the reaction mixture was cooledto room temperature and the reaction mixture was partitionedbetween ethyl acetate or dichloromethane and water. Theorganic layer was separated and the aqueous layer was extractedwith ethyl acetate or dichloromethane for three times. Thecombined organic solution was washed with water, brine, driedover anhydrous Na2SO4, and concentrated under reducedpressure to give the crude product. Purification by chromatographyon silica gel using petroleum ether/ethyl acetate ordichloromethane/ethyl acetate as eluent provided the desiredproduct.
  • 2
  • [ 52849-52-2 ]
  • [ 2274-42-2 ]
  • [ 253168-94-4 ]
YieldReaction ConditionsOperation in experiment
86.5% Example 1: Preparation of Racemic III (R,S)-1-(4-methoxy-3-ethoxyphenyl)-2-methanesulfonylethylamine (III) To a dry 500mL glass flask, 100g of tetrahydrofuran, 3.0g of magnesium, iodine (about 10-20mg), and 0.5g of 3-ethoxy-4-methoxybromobenzene were added. The reaction was initiated at 40-50C. 22.6g of 3-ethoxy-4-methoxybromobenzene (total 0.1mole) and 150g tetrahydrofuran were then added dropwise at 40-50C for 50 minutes. It was then heated at 55-60C for 3 hours. The reaction was then cooled to -5-0C. 12.0 g (0.11 mol) of methylsulfonylacetonitrile was added dropwise for 40 minutes. After reacting at -5-0C for 3 hours, 20 g of 30% aqueous ammonium chloride solution was added. The pH value was adjusted to 6-7. 1.0 g of 50% Raney nickel (water content 50%) was added and the solution was placed in a stainless steel autoclave. The reaction ws purged with nitrogen 3 times. At an internal temperature of 20-25C under a hydrogen pressure of 1-2atm, the reaction was stirred for 3 hours. The catalyst and tetrahydrofuran were recovered by filtration. The residue was extracted 3 times with dichloromethane giving 80g. The combined methylene chloride phase was added 5g of anhydrous sodium sulfate and filtered to recover methylene chloride. 23.6g of (R,S)-1-(4-methoxy-3-ethoxyphenyl)-2-methanesulfonylethylamine (III) was obtained. Yield 86.5%, HPLC purity 99.3%.
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