[ CAS No. 117018-99-2 ] {[proInfo.proName]}

Name: 117018-99-2|1-(2-Bromoethyl)pyrrolidin-2-one|95%
Brand: Ambeed
SKU: A498796
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Quality Control of [ 117018-99-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 117018-99-2 ]

SDS Specification

Alternatived Products of [ 117018-99-2 ]

Product Details of [ 117018-99-2 ]

CAS No. :	117018-99-2	MDL No. :	MFCD09804536
Formula :	C₆H₁₀BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVAQGSLQZNUFHQ-UHFFFAOYSA-N
M.W :	192.05	Pubchem ID :	14114199
Synonyms :

Calculated chemistry of [ 117018-99-2 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.72
TPSA :	20.31 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	14.6 mg/ml ; 0.076 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	87.6 mg/ml ; 0.456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.54 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Safety of [ 117018-99-2 ]

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

Application In Synthesis of [ 117018-99-2 ]

* 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 [ 117018-99-2 ]

[ 117018-99-2 ] Synthesis Path-Downstream 1~25

1
[ 3445-11-2 ]
[ 117018-99-2 ]

Yield	Reaction Conditions	Operation in experiment
65%	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 3h;	To a reaction mixture of l-(2-hydroxyethyl)pyrrolidin-2-one (516 mg, 2 mmol) and Ph3P (1.36 g, 5.2 mmol) in DCM (10 mL) at -10C was added CBr4 (1.59 g, 4.8 mmol), stirred at 0 C for 1 h and room temperature for 2 h, diluted with light petroleum (50 mL) and filtered. The filtrate was concentrated to give the title compound as a colorless liquid (500 mg, 65%).
54.05%	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 2h;	To a solution of l-(2- hydroxyethyl)pyrrolidin-2-one (1 g, 7.75 mmol) and triphenylphosphine (262 mg, 20.15 mmol) in DCM (100 mL) at 0C was added carbon tetrabromide (6.2 g, 18.6 mmol). The reaction mixture was stirred at r.t for 2 hr then partitioned with EtOAc and water. The organic layer was separated, washed with brine, dried over anhydrous Na2SC>4 and concentrated under reduced pressure. The residue was purified by column chromatography to afford the desired product (800 mg, 54.05% yield) as colorless oil. LC-MS: 192 (M+H)+.

Reference： [1]Pharmaceutical Chemistry Journal,1988,vol. 22,p. 472 - 476
Khimiko-Farmatsevticheskii Zhurnal,1988,vol. 22,p. 705 - 710
[2]Patent: WO2009/139834,2009,A1 .Location in patent: Page/Page column 81-82
[3]Patent: WO2016/112088,2016,A1 .Location in patent: Paragraph 0717

2
[ 117018-99-2 ]
[ 117018-95-8 ]

Reference： [1]Pharmaceutical Chemistry Journal,1988,vol. 22,p. 472 - 476
Khimiko-Farmatsevticheskii Zhurnal,1988,vol. 22,p. 705 - 710

3
[ 117018-99-2 ]
[ 851758-72-0 ]
C₂₅H₃₀N₈O₃S [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 4585 - 4605

4
[ 911418-39-8 ]
[ 117018-99-2 ]
N-(3-(4-(1H-indazol-5-ylamino)-6-(2-(2-oxopyrrolidin-1-yl)ethoxy)-quinazolin-2-yl)phenyl)butyramide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 75℃; for 5h;	A mixture of te/Y-butyl 5-(2-(3-butyramidophenyl)-6-hydroxyquinazolin-4- ylamino)-lH-indazole-l-carboxylate (0.12Og, 0.186 mmol), l-(2-bromoethyl)pyrrolidin-2- EPO <DP n="217"/>one (0.25 g, 1.31 mmol) and K2CO3 (0.415g, 3.0 mmol) in DMF (1.5 mL) was heated at 75 0C for 5 h. The mixture was allowed to cool to RT, upon which it was poured into water. A precipitate formed which was collected via filtration, dried under vacuum and purified via preparative TLC (SiO2, CH2Cl2:Me0H 95:5).[0444] The purified solid was taken up in HCl (4M in 1 ,4 dioxane, 30 mL) and stirred at RT for 4 h. The volatiles were removed in vacuo and the residue was washed with CH2Cl2 to give N-(3-(4-(lH-indazol-5-ylamino)-6-(2-(2-oxopyrrolidin-l- yl)ethoxy)quinazolin-2-yl)phenyl)butyramide hydrochloride (0.025g, 0.043mmol, 23% over two steps). MS 550 (M+l). HPLC retention time 5.30 mins.
	With potassium carbonate; In N,N-dimethyl-formamide; at 75℃; for 5h;	[0398] A mixture of tert-butyl 5-(2-(3-butyramidophenyl)-6-hydroxyquinazolin-4- ylamino)-lH-indazole-l-carboxylate (0.12Og, 0.186 mmol), l-(2-bromoethyl)pyrrolidin-2- one (0.25 g, 1.31 mmol) and K2CO3 (0.415g, 3.0 mmol) in DMF (1.5 mL) was heated at 75 0C for 5 h. The mixture was allowed to cool to RT, upon which it was poured into water. A precipitate formed which was collected via filtration, dried under vacuum and purified via preparative TLC (SiO2, CH2Cl2MeOH 95:5).[0399] The purified solid was taken up in HCl (4M in 1,4 dioxane, 30 mL) and stirred at RT for 4 h. The volatiles were removed in vacuo and the residue was washed with CH2Cl2 to give N-(3-(4-(lH-indazol-5-ylamino)-6-(2-(2-oxopyrrolidin-l- yl)ethoxy)quinazolin-2-yl)phenyl)butyramide hydrochloride (0.025g, 0.043mmol, 23% over two steps). MS 550 (M+l). HPLC retention time 5.30 mins.

Reference： [1]Patent: WO2008/54599,2008,A2 .Location in patent: Page/Page column 215-216
[2]Patent: WO2006/105081,2006,A2 .Location in patent: Page/Page column 200

5
[ 205259-72-9 ]
[ 117018-99-2 ]
[ 855308-11-1 ]

Reference： [1]Organometallics,2005,vol. 24,p. 2561 - 2563

6
[ 911418-39-8 ]
[ 117018-99-2 ]
N-(3-(4-(1H-indazol-5-ylamino)-6-(2-(2-oxopyrrolidin-1-yl)ethoxy)-quinazolin-2-yl)phenyl)butyramide hydrochloride salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23%		A mixture of /e/7-butyl 5-(2-(3-butyramidophenyl)-6-hydroxyquinazoIin-4- ylamino)-l H-indazole-1 -carboxylate (0.12Og1 0.186 mmol), l -(2-bromoethyl)pyrrolidin-2- one (0.25 g, 1.3 1 mmol) and K2CO1 (0.415g, 3.0 mmol) in DMF (1.5 mL) was heated at 75 C for 5 h. The mixture was allowed to cool to RT, upon which it was poured into water. A precipitate formed which was collected via filtration, dried under vacuum and purified via preparative TLC (SiO2, CH2CI2:Me0H 95:5).[0435] The purified solid was taken up in HCl (4M in 1 ,4 dioxane, 30 mL) and stirred at RT for 4 h. The volatiles were removed in vacuo and the residue was washed with CH2CI2 to give N-(3-(4-(l H-indazol-5-ylamino)-6-(2-(2-oxopyrrolidin-l - yl)ethoxy)quinazolin-2-yl)phenyl)butyramide hydrochloride (0.025g, 0.043mmol, 23% over two steps). MS 550 (M+l ). HPLC retention time 5.30 mins.

Reference： [1]Patent: WO2010/104851,2010,A1 .Location in patent: Page/Page column 210; 211

7
[ 616-45-5 ]
[ 106-93-4 ]
[ 117018-99-2 ]