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[ CAS No. 112022-83-0 ] {[proInfo.proName]}

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Chemical Structure| 112022-83-0
Chemical Structure| 112022-83-0
Structure of 112022-83-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112022-83-0 ]

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Product Details of [ 112022-83-0 ]

CAS No. :112022-83-0 MDL No. :MFCD00078440
Formula : C18H20BNO Boiling Point : No data available
Linear Structure Formula :NCH2CH2CH2CHC(C6H5)2OBCH3 InChI Key :VMKAFJQFKBASMU-QGZVFWFLSA-N
M.W : 277.17 Pubchem ID :9838490
Synonyms :
Chemical Name :(R)-1-Methyl-3,3-diphenylhexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Calculated chemistry of [ 112022-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.29
TPSA : 12.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.00981 mg/ml ; 0.0000354 mol/l
Class : Moderately soluble
Log S (Ali) : -4.1
Solubility : 0.0221 mg/ml ; 0.0000797 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.56
Solubility : 0.00077 mg/ml ; 0.00000278 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.13

Safety of [ 112022-83-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P280-P305+P351+P338-P310-P330-P403-P501 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112022-83-0 ]

* 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 [ 112022-83-0 ]

[ 112022-83-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 100331-89-3 ]
  • [ 112022-83-0 ]
  • [ 530084-79-8 ]
YieldReaction ConditionsOperation in experiment
A solution of [[(R)-TETRAHYDRO-1-METHYL-3, 3-DIPHENYL-1 H, 3H-PYRROLO] [1, [2-C]] [1,3, 2] - oxazaborole] [(1 M, 424, UL)] in THF (2ml) was added to borane dimethylsulfide complex (2M, 212. 7l) in THF [(15ML)] and stirred at [0C] for 10 min. The reaction mixture was cooled to-10C and treated with a solution of 8-benzyloxy-5-bromoacetylcarbostyril (EP 147719A2) (791mg) in THF [(16MOI)] over 20 min. Further borane dimethylsulfide complex (1. [28MUT)] was added over 4 h at [0C.] The reaction mixture was stirred for a further hour at [0C] prior to quenching with methanol and [1 N HCI] (aq). The reaction mixture was partitioned between water and ethyl acetate. The organic phase was dried and concentrated in vacuo. The residue was triturated with hexane-ethyl acetate to afford the title compound (700mg). Rf (EtOAc) 0.47
  • 2
  • [ 100331-89-3 ]
  • [ 112022-83-0 ]
  • [ 530084-79-8 ]
YieldReaction ConditionsOperation in experiment
76% In tetrahydrofuran; hydrogenchloride; ethyl acetate;liquid HCl; Step 2: (R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one 8-(Benzyloxy)-5-(2-bromoacetyl)quinolin-2(1H)-one (26.0 g, 69.9 mmol) and (R)-3,3-diphenyl-1-methyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole (21.3 g, 76.8 mmol) were azeotroped with toluene (*3) then suspended in anhydrous THF (400 mL) under an atmosphere of nitrogen. The suspension was cooled to -20 C. (external temperature) and borane dimethyl sulfide (BH3-Me2S) complex solution (45.4 mL, 90.8 mmol, 2.0 M solution in THF) was added by syringe pump over 3 hours. After complete addition the reaction mixture was stirred for one hour before quenching with methanol (25 mL). The reaction was warmed to RT over 20 minutes. The mixture was concentrated under reduced pressure and the residue was suspended in aqueous hydrochloric acid (500 mL, 1 M solution) and stirred at RT for 18 hours. After this time the solid was collected by filtration and washed with water (3*100 mL). The solid was partially dissolved in ethyl acetate and heated at reflux for 2 hours. The remaining solid was removed by hot filtration and the filtrate was evaporated to afford the title compound. The solid collected from the hot ethyl acetate was again partially dissolved in ethyl acetate and heated at reflux for 2 hours then filtered to give filtrate containing pure product. This process was repeated four more times. The combined solid was recrystallised from ethyl acetate and petroleum ether to afford the title compound (20.0 g, 76%). 1H NMR (400 MHz, DMSO-d6): delta 10.68 (s, 1H); 8.19 (d, J=9.9 Hz, 1H); 7.58 (d, J=7.5 Hz, 2H); 7.41-7.36 (m, 2H); 7.34-7.29 (m, 1H); 7.23-7.19 (m, 2H); 6.57 (d, J=9.8 Hz, 1H); 5.94 (d, J=4.7 Hz, 1H); 5.31 (s, 2H); 5.25-5.19 (m, 1H); 3.71-3.58 (m, 2H).
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