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[ CAS No. 1064194-10-0 ] {[proInfo.proName]}

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Chemical Structure| 1064194-10-0
Chemical Structure| 1064194-10-0
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Product Details of [ 1064194-10-0 ]

CAS No. :1064194-10-0 MDL No. :MFCD16658899
Formula : C8H14BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RUTPPPNQDPSSBM-UHFFFAOYSA-N
M.W : 236.11 Pubchem ID :53415291
Synonyms :

Calculated chemistry of [ 1064194-10-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.85
TPSA : 29.54 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.55 mg/ml ; 0.00656 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 2.67 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 6.28 mg/ml ; 0.0266 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 1064194-10-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1064194-10-0 ]

* 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 [ 1064194-10-0 ]

[ 1064194-10-0 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 74115-13-2 ]
  • [ 1064194-10-0 ]
  • [ 1374144-65-6 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; To a solution of 5-bromopyridin-3-ol (0.285 g, 1.64 mmol) in DMF (2.5 mL) was added K2CO3 (0.453 g, 3.28 mmol), followed by <strong>[1064194-10-0]3-bromo-azetidine-1-carboxylic acid tert-butyl ester</strong> (0.425 g, 1.8 mmol) in DMF (0.5 mL) and the reaction mixture was heated to 60° C. and stirred over night. The reaction mixture was diluted with EtOAc, poured into sat. NaHCO3 solution (10 mL) and the aqueous layer was extracted EtOAc (2×20 mL). Combined organics were washed with brine, dried over Na2SO4, filtered and evaporated to dryness. The residue was purified by silica gel flash chromatography eluting with a 0 to 50percent EtOAc-heptane gradient to give the title compound (0.539 g, 100percent) as a colorless crystalline solid. MS: 329.1 (M+H+).
100% With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; Intermediate A-283-(5-Bromopyridin-3-yloxy)-azetidine-l-carboxylic acid tert-butyl esterTo a solution of 5-bromopyridin-3-ol (0.285 g, 1.64 mmol) in DMF (2.5 mL) was added K2CO3 (0.453 g, 3.28 mmol), followed by 3-bromo-azetidine-l-carboxylic acid tert-butyl ester (0.425 g, 1.8 mmol) in DMF (0.5 mL) and the reaction mixture was heated to 60 °C and stirred over night. The reaction mixture was diluted with EtOAc, poured into sat. NaHCC"3 solution (10 mL) and the aqueous layer was extracted EtOAc (2 x 20 mL).Combined organics were washed with brine, dried over Na2S04, filtered and evaporated to dryness. The residue was purified by silica gel flash chromatography eluting with a 0 to 50percent EtO Ac-heptane gradient to give the title compound (0.539 g, 100percent) as a colorless crystalline solid. MS: 329.1 (M+H+).
  • 2
  • [ 5332-24-1 ]
  • [ 1064194-10-0 ]
  • [ 1612156-09-8 ]
  • 3
  • [ 1064194-10-0 ]
  • [ 182344-70-3 ]
  • [ 1612156-17-8 ]
  • 4
  • [ 104-92-7 ]
  • [ 1064194-10-0 ]
  • [ 1510865-75-4 ]
  • 5
  • [ 141699-58-3 ]
  • [ 1064194-10-0 ]
  • 6
  • [ 141699-55-0 ]
  • [ 1064194-10-0 ]
  • 7
  • [ 1064194-10-0 ]
  • 4-(4-phenoxyphenoxy)-5H-pyrrolo[3,2-d]pyrimidine [ No CAS ]
  • tert-butyl 3-(4-(4-phenoxyphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)azetidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With sodium t-butanolate; In N,N-dimethyl-formamide; at 100℃; for 48.0h; Into a 20-mL vial was placed 4-(4-phenoxyphenoxy)-5H-pyrrolo[3,2-d]pyrimidine (600.00 mg; 1.98 mmol), tert-butyl 3-bromoazetidine- l-carboxylate (934.10 mg, 3.96 mmol), and sodium tert-butoxide (760.42 mg, 7.91 mmol) suspended in DMF (8.00 ml). The reaction mixture was heated to 100 °C for 2 days. The reaction mixture was purified using flash column chromatography. Fractions containing the desired product were combined and concentrated under reduced pressured. The product was then lyophilized overnight to afford tert-butyl 3-(4-(4- phenoxyphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)azetidine-l-carboxylate (918.00 mg, 100percent yield) as a yellow, viscous liquid. MS: m/z = 459 [M+H]+.
  • 9
  • [ 14548-38-0 ]
  • [ 1064194-10-0 ]
  • tert-butyl 3-(3-oxo-2,3-dihydro-1H-inden-5-yl)azetidine-1-carboxylate [ No CAS ]
  • 10
  • [ 623-03-0 ]
  • [ 1064194-10-0 ]
  • tert-butyl-3-(4-cyanophenyl)azetidine-1-carboxylate [ No CAS ]
  • 11
  • [ 1064194-10-0 ]
  • [ 52334-81-3 ]
  • tert-butyl 3-(5-(trifluoromethyl)pyridin-2-yl)azetidine-1-carboxylate [ No CAS ]
  • 12
  • [ 1064194-10-0 ]
  • 1-benzyl-3-chloro-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
  • tert-butyl 3-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)azetidine-1-carboxylate [ No CAS ]
  • 13
  • [ 1064194-10-0 ]
  • 3-bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine [ No CAS ]
  • tert-butyl 3-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)azetidine-1-carboxylate [ No CAS ]
  • 14
  • [ 766-51-8 ]
  • [ 1064194-10-0 ]
  • tert-butyl 3-(2-methoxyphenyl)azetidine-1-carboxylate [ No CAS ]
  • 15
  • [ 619-42-1 ]
  • [ 1064194-10-0 ]
  • [ 1240970-70-0 ]
YieldReaction ConditionsOperation in experiment
26% With tetra-N-butylammonium tribromide; dibromoisocyanuric acid; In dichloromethane; at 20℃; for 3.0h;UV-irradiation; General procedure: EXAMPLE 12 (0564) Bromodecarboxylation of alkanoic acids (0565) bromoisocyanurate (0566) RC02H -1 · RBr (0567) hv (0568) [00169] A mixture of alkanoic acid RC02H (2 mmol), bromoisocyanurate, additive (optionally) and solvent (12 mL) was stirred under fluorescent room light irradiation (FL). The reaction mixture washed with 1 M aq Na2S03, dried over Na2S04, filtered through short silica gel pad and concentrated in vacuo to yield crude alkyl bromide RBr. Optionally, the crude bromide was purified by chromatography on silica gel. The results are presented in Table 11.
  • 17
  • [ 1064194-10-0 ]
  • 1-(2,2-diethoxyethyl)-7-hydroxy-1,2-dihydroquinolin-2-one [ No CAS ]
  • tert-butyl 3-[1-(2,2-diethoxyethyl)-2-oxo-1,2-dihydroquinolin-7-yl]oxy}azetidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 90℃; for 17.0h;Inert atmosphere; 1-(2,2-diethoxyethyl)-7-hydroxy-1 ,2-dihydroquinolin-2-one 9d (0.20 g, 0.72 mmol) , tert- butyl 3-bromoazetidine-1-carboxylate (0.34 g, 1.44 mmol) and K2CO3 (0.30 g, 2.16 mmol) were mixed with NMP (3 mL) and heated to 90 °C for 17 h under nitrogen. The reaction mixture was allowed to cool to room temperature, partitioned between EtOAc (50 mL) and H2O (50 mL) and the organic phase separated. The aqueous phase was further extracted with EtOAc (2 x 50 mL) and the extracts combined with the original organic layer and concentrated under reduced pressure to give a residue. The residue was partitioned between Et20 (30 mL) and H2O (30 mL) and the layers separated. The organic layer was further washed with H2O (2 x 30 mL), brine (30 mL) and concentrated under reduced pressure. The residue was dissolved in DCM and H2O and passed through a SPE phase separator. The DCM filtrate was collected and concentrated under reduced pressure to give a clear oil. Purification via silica gel chromatography using 0-100percent EtOAc /pet ether gave tert-butyl 3-[1-(2,2-diethoxyethyl)-2-oxo-1 ,2-dihydroquinolin-7-yl]oxy}azetidine-1- carboxylate 103a (210.0 mg, 67percent) as a white gum. LC-MS (Method A) 387.2 [M-OEt]+, RT 3.32 min
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