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

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Quality Control of [ 1064194-10-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1064194-10-0 ]

SDS Specification

Alternatived Products of [ 1064194-10-0 ]

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 1~12

1
[ 74115-13-2 ]
[ 1064194-10-0 ]
[ 1374144-65-6 ]

Yield	Reaction Conditions	Operation 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+).

Reference： [1]Patent: US2013/72679,2013,A1 .Location in patent: Paragraph 0636; 0637
[2]Patent: WO2013/37779,2013,A1 .Location in patent: Page/Page column 96

2
[ 5332-24-1 ]
[ 1064194-10-0 ]
[ 1612156-09-8 ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 5771 - 5780

3
[ 1064194-10-0 ]
[ 182344-70-3 ]
[ 1612156-17-8 ]

Reference： [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 1849 - 1853
Angew. Chem.,2016,vol. 128,p. 1881 - 1885,5
[2]Journal of Organic Chemistry,2014,vol. 79,p. 5771 - 5780

4
[ 104-92-7 ]
[ 1064194-10-0 ]
[ 1510865-75-4 ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 5771 - 5780

5
[ 141699-58-3 ]
[ 1064194-10-0 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 6160 - 6163

6
[ 141699-55-0 ]
[ 1064194-10-0 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 6160 - 6163

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 ]

Yield	Reaction Conditions	Operation 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]+.

Reference： [1]Patent: WO2015/17502,2015,A1 .Location in patent: Paragraph 00232; 00238

8
[ 623-12-1 ]
[ 1064194-10-0 ]
[ 1510865-75-4 ]