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[ CAS No. 621-42-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 621-42-1
Chemical Structure| 621-42-1
Structure of 621-42-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 621-42-1 ]

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Product Details of [ 621-42-1 ]

CAS No. :621-42-1 MDL No. :MFCD00002263
Formula : C8H9NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QLNWXBAGRTUKKI-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :12124
Synonyms :
Chemical Name :N-(3-Hydroxyphenyl)acetamide

Calculated chemistry of [ 621-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.78
TPSA : 49.33 ?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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.68 mg/ml ; 0.031 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 6.84 mg/ml ; 0.0452 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 0.972 mg/ml ; 0.00643 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 621-42-1 ]

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

Applications of [ 621-42-1 ]

Metacetamol (CAS: 621-42-1) 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 [ 621-42-1 ]

* 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.

  • Downstream synthetic route of [ 621-42-1 ]

[ 621-42-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 133446-99-8 ]
  • [ 621-42-1 ]
  • [ 1221486-69-6 ]
YieldReaction ConditionsOperation in experiment
43.3% EXAMPLE 77 2-(3-Acetylaminophenoxymethyl)-4-nitrobenzoic acid methyl ester (3) In accordance with general method U, 1.50 g (10.86 mmol) of potassium carbonate are suspended in 15 ml of acetone, 1.80 g (11.90 mmol) of 3-acetamidophenol are then added and the mixture is stirred for 15 min. 2.44 g (8.91 mmol) of (2) are added to the mixture. Yield: 1.33 g (43.3%); melting point: 139.2 C. C17H16N2O6 (Mr=344.33); GC (method 3) 23.07 min 1H-NMR (DMSO-d6) in ppm: 9.95 (s, 1H, -NH), 8.45 (d, 1H, J=1.98 Hz, aryl H), 8.27 (m, 1H, aryl H), 8.12 (d, 1H, J=8.54 Hz, aryl H), 7.37 (s, 1H, aryl H), 7.21-7.16 (m, 2H, aryl H), 6.71-6.68 (m, 1H, aryl H), 5.44 (s, 2H, -CH2-O), 3.86 (s, 3H, -O-CH3) 13C-NMR (DMSO-d6) in ppm: 168.75 (-NH-C=O-), 166.00 (-C=O), 158.41 (C1'), 149.75 (C4), 141.00 (C2), 140.77 (C3'), 134.48 (C1), 132.10 (C6), 130.02 (C5'), 123.08 (C3), 122.64 (C5), 112.37 (C4'), 109.49 (C6'), 105.94 (C2'), 65.01 (-CH2-O), 52.16 (-O-CH3), 24.41 (-NH=O-CH3) IR (ATR) (cm-1): 1729, 1719, 1606, 1349, 1289, 1253, 1158, 1057, 771, 727 MS m/z (%): 344 (10), 327 (10), 271 (3), 194 (100), 148 (44). General Method UFor further reaction of the brominated educt with substituted phenols, the stated amount of potassium carbonate is suspended in acetone in a 250 ml three-necked flask. The phenol to be deprotonated is added and the mixture is stirred at room temperature for 15 min. The brominated benzoic acid methyl ester is then added to the mixture and, after heating to 70 C., the mixture is refluxed for 6 h. The acetone is removed in vacuo and the residue is extracted by shaking several times with EtOAc. After acidification of the aqueous phase with 20% strength HCl, the combined organic phases are concentrated in vacuo after drying (Na2SO4) and the residue is purified by recrystallization with methanol.
  • 2
  • [ 621-42-1 ]
  • [ 873054-44-5 ]
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