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[ CAS No. 85118-03-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 85118-03-2
Chemical Structure| 85118-03-2
Structure of 85118-03-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 85118-03-2 ]

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Product Details of [ 85118-03-2 ]

CAS No. :85118-03-2 MDL No. :MFCD00015548
Formula : C7H5F2NO Boiling Point : -
Linear Structure Formula :- InChI Key :BJKWHAILFUUIRT-UHFFFAOYSA-N
M.W : 157.12 Pubchem ID :522831
Synonyms :

Calculated chemistry of [ 85118-03-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.45
TPSA : 43.09 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.41 mg/ml ; 0.00899 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.85 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.462 mg/ml ; 0.00294 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 85118-03-2 ]

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

Application In Synthesis of [ 85118-03-2 ]

* 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 [ 85118-03-2 ]

[ 85118-03-2 ] Synthesis Path-Downstream   1~8

  • 2
  • [ 85118-03-2 ]
  • [ 292858-05-0 ]
  • [ 1342804-17-4 ]
YieldReaction ConditionsOperation in experiment
at 100.0℃; for 15.0h;Sealed tube; Example 4((S -N-((R)-l-(5-benzyl-2-(2,5-difluorophenyl)oxazol-4-yl)-2,2-dimethylpropyl)-N- -4-fluoropyrrolidiii-3-yl)methyl)-2-hydroxypropanainide[00160] Ethyl 3-bromo-2-oxo-4-phenylbutanoate (3.0 g, 10.5 mmol) and 2,5- difluorobenzamide (4.0 g, 25.5 mmol) in a seal tube was heated at 100 C for 15 h. After cooled down, the precipitate was filtered off with methanol washes. After the filtrate was removed in vacuo, the crude product was purified by automated column chromatography (10% to 60% EtOAc in Hexanes). Ethyl 5-benzyl-2-(2,5-difluorophenyl)oxazole-4- carboxylate contaminated with inseparable side products was obtained (735 mg, 20.4%), which was used for the next step without any further purification. LC/MS (uplc): MH+ 344.1, 1.15 min.
  • 3
  • [ 85118-03-2 ]
  • tert-butyl 4-(10-bromo-2-oxo-1,2-dihydropyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate [ No CAS ]
  • tert-butyl 4-{10-[(2,5-difluorobenzoyl)amino]-2-oxo-1,2-dihydropyrimiclo[1,2-b]indazol-4-yl}piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With potassium phosphate; t-BuBrettPhos; [(2-di-tert-butylphosphino-3,6-dimethoxy-2?,4?,6?-triisopropyl-1,1?-biphenyl)-2-(2?-amino-1,1?-biphenyl)]palladium(II) methanesulfonate; at 110.0℃; for 16.0h;Inert atmosphere; Under argon, tert-butyl 4-(10-bromo-2-oxo-l,2-dihydropyrimido[l,2-b]indazol-4-yl)piperidine-l- carboxylate (200 mg, 447 muiotaetaomicron), <strong>[85118-03-2]2,5-difluorobenzamide</strong> (176 mg, 1.12 mmol), Tripotassium phosphate (133 mg, 626 muiotaetaomicron), tBuBrettPhos (13.0 mg, 26.8 muiotaetaomicron), and tBuBrettPhos Pd G3 (22.9 mg, 26.8 muiotaetaomicron) were dissolved in l-Methoxy-2-propanol (5.0 ml, 52 mmol). The mixture was stirred at 110 C for 16 h and then purified via reverse phase chromatography (Method: Reprosil CI 8; 10 muiotaeta; 125x30 mm / flow: 50 ml/min / solvents: A = water (0,01% formic acid), B = Acetonitrile / gradient 0.00-4.25 min = 20%B, 4.50min = 30%B, 19.00-22.50min = 100%B, 22.75-25.00min = 20%B) which afforded the product after drying in vacuo. The obtained amout was 153 mg (100 % purity, 65 % of theory). LC-MS (Method 1): Rt = 1.20 min; MS (ESIpos): m/z = 524 [M+H]+
  • 4
  • [ 85118-03-2 ]
  • tert-butyl 4-(10-bromo-2-oxo-1,2-dihydropyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate [ No CAS ]
  • 2,5-difluoro-N-[2-oxo-4-(piperidin-4-yl)-1,2-dihydropyrimido[1,2-b]indazol-10-yl]benzamide hydrochloride [ No CAS ]
  • 5
  • [ 85118-03-2 ]
  • [ 651768-37-5 ]
  • 2,5-difluoro-N-(2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)benzamide [ No CAS ]
  • 6
  • [ 85118-03-2 ]
  • (E)-7-fluoro-3-(4-hydroxy-3,5-dimethoxybenzylidene)-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one [ No CAS ]
  • 7
  • [ 5264-35-7 ]
  • [ 85118-03-2 ]
  • 7-fluoro-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 120.0℃; for 8.0h; A mixture of <strong>[85118-03-2]2,5-difluorobenzamide</strong> (500 mg, 3.18 mmol) and 5-methoxy-3,4-dihydro-2H- pyrrole (945 mg, 9.54 mmol) were heated at 120C for 8 h. The reaction mixture was cooled to rt and dissolved in 5% MeOH in DCM and concentrated // vacuo. The crude was purified by Combiflash using 5% MeOH in DCM to afford 7-fluoro-2,3-dihydropyrrolo[l,2-a]quinazoIin- 5(lH)-one (3) as light red solid. (0367) HRMS (ESI) [M+Hf calc. for C11H9FN2O 204.07, found: 205.01 [M+H]+ (0368) LCMS (Method A): m/z 205.01 (M+H)+ (ES+), at 4,00 min (95,32%) . -NMR (400 MHz; DMSO-de): delta = 7.73 - 7.70 (m, 2H), 7.61 - 7.58 (m, IH), 4.26 (t, J= 6.2 Hz, (0369) 2H), 3.05-3.01 (t, J= 6.4 Hz, 2H), 2.27 - 2.23 (m, 2H).
  • 8
  • [ 758-96-3 ]
  • [ 85118-03-2 ]
  • N,N'-methylenebis(2,5-difluorobenzamide) [ No CAS ]
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