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[ CAS No. 72235-52-0 ] {[proInfo.proName]}

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Chemical Structure| 72235-52-0
Chemical Structure| 72235-52-0
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Product Details of [ 72235-52-0 ]

CAS No. :72235-52-0 MDL No. :MFCD00010142
Formula : C7H7F2N Boiling Point : -
Linear Structure Formula :- InChI Key :QDZZDVQGBKTLHV-UHFFFAOYSA-N
M.W : 143.13 Pubchem ID :2733244
Synonyms :

Calculated chemistry of [ 72235-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.03
TPSA : 26.02 Ų

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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.71 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 11.0 mg/ml ; 0.0768 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.151 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 72235-52-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72235-52-0 ]

* 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 [ 72235-52-0 ]

[ 72235-52-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1335210-24-6 ]
  • [ 72235-52-0 ]
  • [ 1335210-25-7 ]
YieldReaction ConditionsOperation in experiment
C. (3S,llaR)-N-[(2,4-Difluorophenyl)methyl]-3-methyI-6-(methyloxy)-5,7-dioxo- 2,3,5,7,11,1 la-hexahydro [1,3] oxazolo [3,2-a]pyrido [l,2-
With 4-methyl-morpholine; chloroformic acid ethyl ester; In dichloromethane; at 0℃;Flow reactor; A solution of l-(2,2-dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-l,4- dihydropyridine-3 -carboxylic acid (V) in acetic acid / Dimethyl carbonate (25. Og, 0.079 moles) and methane sulfonic acid (3.79 g, 0.039 moles) were introduced in micro channel reactor. After residence time of 9 mins at l30C, the reaction mixture containing 5-methoxy-6-(methoxycarbonyl)-4-oxo-l-(2- oxoethyl)-l,4-dihydropyridine-3 -carboxylic acid (IVa) was further introduced into a second Tube Flow reactor and cyclised with solution of (S)-2-amino-propan-l- ol in (8.35g,0. l 1 moles) in Dimethyl carbonate at l00C at a residence time of 6 mins followed by quenching with Aq HC1 solution. The organic layer containing (3 S, 1 laR)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,l 1,1 la-hexahydrooxazolo-[3,2- a] pyrido[ 1 ,2-ri/pyrazine -8-carboxylic acid (III b) was separated and introduced into a third Tube Flow Reactor with a solution of N-Methyl Morpholine (12. Og, 0.119 moles) and a solution of 2,4-diflurobenzylamine (l5.8g,0. l2moles) in MDC solvent and reacted in presence of Ethyl chloroformate (l2.06g,0. l l moles) at 0C . After a residence time of 2 mins yields (3S, l laR)-N-(2,4-Difluorobenzyl)- 6-methoxy-3-methyl-5,7-dioxo-2,3,5,7, l 1,1 la-hexahydrooxazolo-[3,2- a]pyrido[l,2- (0306) HPLC purity : 98.0% (0307) Yield : 85.0%.
  • 2
  • [ 1335210-34-8 ]
  • [ 72235-52-0 ]
  • [ 1335210-35-9 ]
YieldReaction ConditionsOperation in experiment
78% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In acetonitrile; at 80℃; for 5h; Compound 6 (0.6 g, 1.95 mmol),1-ethyl-(3-dimethylaminopropyl)carbonic acid diimine hydrochloride (EDCI, 0.51 g, 2.65 mmol),2,4-difluorobenzylamine (0.29 ml, 2.44 mmol) in acetonitrile (10 ml) was heated to 80 C for 5 h.The reaction was quenched by the addition of 6 ml of water, the lower layer was a viscous yellow oily liquid, and the upper layer was suspended.The solvent of acetonitrile was evaporated under reduced pressure and suction filtered to give a crude material (yel.The crude product was recrystallized from AcOEt/petroleum ether = 4/1 solvent 15 ml to give compound 7 0.66 g(Rf = 0.25, TLC developer: AcOEt),The yield was 78%.
85 g (3S,11aR)-3-methyl-6-(methyloxy)-5,7-dioxo-2,3,5,7,11,11a- hexahydro[1,3]oxazolo [3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic acid (100 gm) and carbonyldimidazole (78.89 gm) were suspended in acetonitrile (1000 mL). The mixture was heated to a temperature of 75C and stirred for 1 hour. The resulting solution was cooled to a temperature of 20C and treated with 2,4- difluorobenzyl amine solution (55.2 gm was dissolved in 200 mL of acetonitrile). The reaction mixture was maintained for 2 hours, concentrated and the compound was extracted with ethyl acetate (1000 mL). Isopropyl alcohol (500 mL) was added at a temperature of 40C, stirred the reaction mass for 30 minutes at a temperature of 50C and the cooled the reaction mass to 25C. The reaction mixture was maintained for 8 hours at the same temperature. The product was collected by filtration and dried under vacuum (85 gm).
With 4-methyl-morpholine; chloroformic acid ethyl ester; In dichloromethane; at 0℃;Flow reactor; Large scale; A solution of l-(2,2-dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-l,4- dihydropyridine-3 -carboxylic acid (V) in acetic acid / Dimethyl carbonate ( 5.0Kg, 15.8 moles) and methane sulfonic acid (533.0 g, 5.6 moles) were introduced in micro channel reactor. After residence time of 9 mins at l30C gives 5-methoxy- 6-(methoxycarbonyl)-4-oxo- 1 -(2-oxoethyl)- 1 ,4-dihydropyridine-3 -carboxylic acid (IVa). The reaction mixture was further introduced in a Tube Flow reactor and cyclised with solution of R-3 amino butanol ( 1.97 kg, 22.2 moles) in Dimethyl carbonate at l00C at a residence time of 5.15 mins followed by quenching with Aq HC1 solution. The organic layer containing (4S,l2aR)-7-methoxy-4-methyl- 6,8-dioxo-3,4,6,8,l2,l2a-hexahydro-2H-pyrido[r,2':4,5]pyrazino[2,l- b][l,3]oxazine-9-carboxylic acid (III) was separated and introduced in a Tube Flow Reactor with a solution of N-Methyl Morpholine (2.25 Kg, 22.22 moles) and a solution of 2,4-diflurobenzylamine(3.l8 kg, 22.2 moles) in MDC solvent and reacted in presence of Ethyl chloroformate (1.73 Kg, 20.63 moles) at 0C. After a residence time of l. l5mins yields (4S,l2aR)-N-(2,4-Difluorobenzyl)-7-methoxy- 4-methyl-6,8-dioxo-3,4,6,8,l2,l2a-hexahydro-2H-pyrido[r,2':4,5]pyrazino[2,l- b][l,3]oxazine-9-carboxamide (Ila) which was isolated in IPA after acid base workup. (0250) HPLC purity: 99.0% (0251) Yield: 80.0%.
  • 3
  • [ 72235-52-0 ]
  • [ 1335210-35-9 ]
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