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[ CAS No. 98446-49-2 ] {[proInfo.proName]}

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Chemical Structure| 98446-49-2
Chemical Structure| 98446-49-2
Structure of 98446-49-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 98446-49-2 ]

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Product Details of [ 98446-49-2 ]

CAS No. :98446-49-2 MDL No. :MFCD00974410
Formula : C7H7Cl2NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AJROJTARXSATEB-UHFFFAOYSA-N
M.W : 192.04 Pubchem ID :1476636
Synonyms :
Chemical Name :2,4-Dichloro-5-methoxyaniline

Calculated chemistry of [ 98446-49-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.36
TPSA : 35.25 ?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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.206 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.227 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0763 mg/ml ; 0.000397 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 98446-49-2 ]

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

Applications of [ 98446-49-2 ]

2,4-Dichloro-5-methoxyaniline (CAS: 98446-49-2) can be used in the preparation of Bosutinib (SKI-606) (CAS: 380843-75-4). Bosutinib, a small molecule that inhibits BCR-ABL and src tyrosine kinases, is utilized for treating chronic myelogenous leukemia.

Application In Synthesis of [ 98446-49-2 ]

* 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 [ 98446-49-2 ]

[ 98446-49-2 ] Synthesis Path-Downstream   1~3

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  • [ 98446-49-2 ]
  • [ 364793-57-7 ]
  • [ 364793-60-2 ]
  • 2
  • [ 98446-49-2 ]
  • [ 372-09-8 ]
  • [ 846023-24-3 ]
YieldReaction ConditionsOperation in experiment
88% With diisopropyl-carbodiimide; In tetrahydrofuran; for 0.5h;Heating / reflux;Product distribution / selectivity; EXAMPLE 4 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide 2,4-Dichloro-5-methoxyaniline (5.00 g, 26 mmol) and cyanoacetic acid (2.28 g, 26.8 mmol) were mixed in 50 mL of tetrahydrofuran until a solution formed. This solution was heated to reflux and 1,3-diisopropylcarbodiimide (4.2 mL, 26.8 mmol) was added dropwise. After 30 minutes the mixture was cooled to ~15 C. in an ice-bath. The solid was collected by filtration and washed with tetrahydrofuran. The filtrate was slowly poured into water and stirred for 30 minutes. The white solid was collected by filtration, washed with water, and was then dissolved in 500 mL of ethyl acetate. The solution was dried over sodium sulfate and concentrated in vacuo to give 5.9 g (88%) of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide as a white solid, mp 180-181 C.; 1H NMR (400 MHz, DMSO-d6) delta 3.84 (s, 3H), 4.02 (s, 2H), 7.58 (s, 1 H), 7.66 (s, 1 H), 10.00 (s, 1 H); MS (ES) m/z257.0, 259.0 (M-H)- Analysis for C10H8Cl2N2O2; Calcd: C, 46.36; H, 3.11; N, 10.81. Found: C, 46.25; H, 3.10; N, 10.85.
88% With diisopropyl-carbodiimide; In tetrahydrofuran; for 0.5h; Reference Example 1; 2-Cvano-N-(2,4-dichloro-5-methoxyphenv0acetamide; 2,4-Dichloro-5-methoxyaniline (5.00 g, 26 mmol) and cyanoacetic acid (2.28 g, 26.8 mmol) were mixed in 50 ml_ of tetrahydrofuran, under N2, until a solution formed. This solution was heated to reflux and 1 ,3-diisopropylcarbodiimide (4.2 ml_, 26.8 mmol) was added dropwise. After 30 minutes a TLC check (5% MeOH in CH2CI2) indicated that the reaction was complete. The mixture was cooled to ~15C in an ice- bath. The solid was collected by filtration and washed with tetrahydrofuran. The filtrate was slowly poured into water and stirred for 30 minutes. The white solid was collected by filtration, washed with water and then dissolved in 500 ml_ of ethyl acetate. The solution was dried over Na2SO4 and concentrated in vacuo to give 5.9 g (88%) of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide as a white solid, mp 180-1810C; MS 257.0, 259.0 (M-H)-. EPO <DP n="15"/>Analysis for C10H8CI2N2O2:Calcd: C, 46.36; H, 3.11 ; N, 10.81.Found: C, 46.25; H, 3.10; N, 10.85.
97 g Cyanoacetic acid (50 g) was added to ethyl acetate (400 mL) at 25 C followed by addition of dimethylformamide (2 mL). The obtained reaction mixture was cooled to 0C and oxalyl chloride (82.6 g) was slowly added at 0C to 5C over a period of about 60 minutes. The temperature of the reaction mixture was raised up to 25C to 28C and stirred for 2 hours. 2,4-dichloro-5-methoxyaniline (100 g, obtained from Step-3) was added to the reaction mixture and heated up to 55C to 60C under stirring for about 2 hours. Deionized water (200 mL) was added to the reaction mixture at 20C to 30C followed by stirring for 1 hour. The product obtained was filtered and washed with ethyl acetate (50 mL) followed by deionized water (500 mL) and ethyl acetate (200 mL) respectively. The wet product was dried in air oven to provide the title product. Yield: 97 g Chromatographic Purity: 99.67%
  • 3
  • [ 98446-49-2 ]
  • [ 372-09-8 ]
  • [ 538-75-0 ]
  • [ 846023-24-3 ]
  • [ 2387-23-7 ]
YieldReaction ConditionsOperation in experiment
In DMF (N,N-dimethyl-formamide); at 10 - 20℃; for 2h;Product distribution / selectivity; [0059] A reaction flask was charged with dimethylformamide (DMF) (500 mL), 2,4-dichloro-5-methoxyaniline (100 g, 0.52 mol) and cyanoacetic acid (46.6 g, 0.55 mol). The mixture was cooled to 10 C. in an ice bath. To the cooled mixture was added, dropwise, a solution of N,N' dicyclohexylcarbodiimide (119.1 g, 0.58 mol) in DMF (240 mL) so as to keep the temperature below 15 C. After the addition was completed, cooling was discontinued and the reaction was stirred for 2 hours. The urea by-product was then removed via filtration and the cake was washed twice with DMF. To the filtrate was added 700 mL of water. The solid product emerged from solution. The slurry was cooled to 5 C. and held for at least 30 minutes. The product was collected by filtration and washed with water and then dried in vacuo at 60 C. to give 127.08 g of light tan solid.
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