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[ CAS No. 749927-80-8 ] {[proInfo.proName]}

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Chemical Structure| 749927-80-8
Chemical Structure| 749927-80-8
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Product Details of [ 749927-80-8 ]

CAS No. :749927-80-8 MDL No. :MFCD09878360
Formula : C9H9BrFNO Boiling Point : -
Linear Structure Formula :- InChI Key :MKVVUOADKLZUTE-UHFFFAOYSA-N
M.W : 246.08 Pubchem ID :24694297
Synonyms :

Calculated chemistry of [ 749927-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.0
TPSA : 20.31 Ų

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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.151 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.519 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0627 mg/ml ; 0.000255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 749927-80-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 749927-80-8 ]

* 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 [ 749927-80-8 ]

[ 749927-80-8 ] Synthesis Path-Downstream   1~15

  • 2
  • [ 124-40-3 ]
  • [ 749927-80-8 ]
YieldReaction ConditionsOperation in experiment
54% 4-Bromo-2-fluorobenzoic acid (2.Og, 9.1 mmol) was added to DCM, to this was added oxalyl chloride (1.2 ml, 13.7 mmol) and 4 drops of DMF, the reaction was stirred until no gas was liberated (approx 30 mins). To the reaction was added triethylamine (6.3 ml, 48 mmol) followed by dimethylamine (10 ml). The reaction was stirred for 10 minutes before being quenched with HCl (2.0 N, 50 ml), extracted with DCM (2 x 100 ml), dried and the solvent was removed in vacuo. The obtained gum was purified via column chromatography eluting with 20% ether/isohexane, 40% ether/isohexane and finally ether to yield a clear gum (1.2g, EPO <DP n="64"/>54%). NMR (299.954 MHz, CDCl3) 7.36 (d, IH), 7.31 - 7.24 (m, 2H), 3.12 (s, 3H), 2.92 (s, 3H); m/z 247.
  • 3
  • [ 893420-22-9 ]
  • [ 749927-80-8 ]
  • 2-fluoro-4-[5-fluoro-4-(3-isopropyl-2-methyl-3H-imidazol-4-yl)-pyrimidin-2-ylamino]-N,N-dimethyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene;palladium diacetate; In 1,4-dioxane; for 24h;Heating / reflux; Example 212-Fluoro-4-[5-fluoro-4-('3-isopropyl-2-methyl-3H-imidazol-4-yl)-pyϖmidin-2-ylaminol-MA/- dimethyl-benzamide5-Fluoro-4-(3-isopropyl-2-methyl-3H-imidazol-4-yl)-pyrimidin-2-ylamine (Method 17; 0.15g, 0.69 mmol), Pd(OAc)2 (lOmg, 0.02 mmol), XANTPΗOS (36mg, 0.06 mmol), caesium carbonate (0.45g, 1.38 mmol) and 4-bromo-2-fluoro-iV,iV-dimethyl-benzamide (Method 8; 0.70 mmol, 173mg) were pre-mixed in dioxane (5 ml) under a nitrogen atmosphere and the reaction was heated at reflux under nitrogen for 24 hours. The reaction was poured directly onto a column of silica gel and was eluted with DCM, 1.0% MeOΗ/DCM and finally 2.5% MeOΗ/DCM. White foam obtained (150mg, 59%). NMR (400.132 MHz, CDCl3) 8.32 (d, IH), 7.68 (d, IH), 7.60 (d, IH), 7.37 - 7.33 (m, 2H), 7.16 (d, IH), 5.56 (septet, IH), 3.12 (s, 3H), 2.97 (s, 3H), 2.62 (s, 3H), 1.54 (d, 6H); m/z 401.
  • 4
  • [ 602306-61-6 ]
  • [ 749927-80-8 ]
  • C20H23FN6O [ No CAS ]
  • 5
  • [ 124-40-3 ]
  • [ 112704-79-7 ]
  • [ 749927-80-8 ]
  • 7
  • [ 749927-80-8 ]
  • [ 73183-34-3 ]
  • [ 874289-13-1 ]
  • [ 1264616-33-2 ]
  • 9
  • [ 112704-79-7 ]
  • [ 749927-80-8 ]
  • 10
  • [ 124-40-3 ]
  • [ 151982-51-3 ]
  • [ 749927-80-8 ]
YieldReaction ConditionsOperation in experiment
3.6 g With caesium carbonate; In tetrahydrofuran; Step 2: 4-Bromo-2-fluoro-N,N-diiiiethylbenzaniide To a 50 mL flask is added 4-bromo-2-fiuorobenzoic chloride (4.0 g, 16.9 mmol), dimethyl amine (2 M, 13 mL, 10.8 mmol), cesium carbonate (11 g, 33.8 mmol), and THF (50 mL). The reaction mixture is stirred overnight; then brine (30 mL) is added. Aqueous phase is separated and extracted with ethyl acetate (3 X 50 mL). The combined organic phases are dried over anhydrous sodium sulfate, filtered, and concentrated. The residue is purified on a silica gel flash chromatography with ethyl acetate/petroleum ether (1 :3) to give the product as a white solid (3.6 g, 88%). ( MS: [M+l] 246)
  • 11
  • [ 749927-80-8 ]
  • 2-[(5S)-2-[4-(dimethylcarbamoyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid [ No CAS ]
  • 12
  • [ 749927-80-8 ]
  • [ 1008115-78-3 ]
  • 13
  • [ 749927-80-8 ]
  • C18H18F2N2O2 [ No CAS ]
  • 14
  • [ 749927-80-8 ]
  • C30H25FN6O4 [ No CAS ]
  • 15
  • [ 749927-80-8 ]
  • [ 73183-34-3 ]
  • [ 1264616-33-2 ]
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