[ CAS No. 32664-13-4 ]

Name: 32664-13-4|2-(2-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole|95%
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SKU: A126349
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3d Animation Molecule Structure of 32664-13-4

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COA NMR CNMR HPLC LC-MS

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Product Details of [ 32664-13-4 ]

CAS No. :	32664-13-4	MDL No. :	MFCD04108263
Formula :	C₁₁H₁₂BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLCYXINIUJNTPF-UHFFFAOYSA-N
M.W :	254.12	Pubchem ID :	289296
Synonyms :

Calculated chemistry of [ 32664-13-4 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.36
TPSA :	21.59 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.103 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.361 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00608 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Safety of [ 32664-13-4 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 32664-13-4 ]

* 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.

Upstream synthesis route of [ 32664-13-4 ]
Downstream synthetic route of [ 32664-13-4 ]

[ 32664-13-4 ] Synthesis Path-Upstream 1~1

1
[ 32664-13-4 ]
[ 37663-46-0 ]

Reference： [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433

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Yield	Reaction Conditions	Operation in experiment
79%	Stage #1: 2-bromo-N-(2-hydroxy-1,1-dimethylethyl)benzamide With thionyl chloride Stage #2: In diethyl ether at 20℃; for 6h; Stage #3: With sodium hydroxide In water
	With thionyl chloride In toluene
	With thionyl chloride Ambient temperature;

	Multi-step reaction with 2 steps 1: thionyl chloride / toluene 2: NaOH / methanol / Heating
	With thionyl chloride In dichloromethane
3.63 g	With thionyl chloride at 20℃; for 24h; Cooling with ice;
	Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 0.5 h / 0 °C / Inert atmosphere 1.2: 3 h / 20 °C / Inert atmosphere 2.1: sodium hydroxide / ethanol / 0.5 h / 25 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: thionyl chloride / toluene / 3 h / Inert atmosphere; Reflux 2: sodium hydroxide / methanol / 1 h / Reflux
	Multi-step reaction with 2 steps 1: thionyl chloride / toluene / 3 h / 0 °C / Reflux; Inert atmosphere 2: sodium hydroxide / diethyl ether; methanol / 1 h / Reflux

Yield	Reaction Conditions	Operation in experiment
81%	With triethylamine; triphenylphosphine at 100℃; for 36h; Yield given;
81%	With triethylamine; triphenylphosphine at 100℃; for 36h; Yields of byproduct given;

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In methanol Heating;
1.857 g	With sodium hydroxide In methanol for 1h; Reflux;
1.857 g	With sodium hydroxide In methanol; diethyl ether for 1h; Reflux;	To the same round-bottom flask was added NaOH (15 mmol, 1.5 equiv) and MeOH (80 mL), and the mixture was heated to reflux open to air for 1 hour. After cooling to room temperature, diethyl ether (200 mL) was added. The resulting solution was washed 3 times with brine. The organic layer was dried over anhydrous MgSO4, filtered, and concentrated under reduced pressure. The crude mixture was purified via flash column chromatography (0%=>10% acetone in hexanes) to afford the desired phenyloxazoline.

[ CAS No. 32664-13-4 ]

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