CAS No.655-05-0,Thozalinone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	655-05-0
Name:	Thozalinone
Article Data:	8

Formula:	C₁₁H₁₂N₂O₂
Molecular Weight:	204.228
Synonyms:	2-Oxazolin-4-one,2-(dimethylamino)-5-phenyl- (7CI,8CI);2-(Dimethylamino)-5-phenyl-2-oxazolin-4-one;CL 39808;NSC 170962;Stimsen;Thozalinone;Tozalinone;
Density:	1.19g/cm³
Melting Point:	134.5
Boiling Point:	294.8 °C at 760 mmHg
Flash Point:	132.1 °C
PSA:	41.90000
LogP:	0.63770

Synthetic route

: 4410-31-5, 24008-62-6, 24008-63-7, 4358-86-5
(RS)-mandelamide

: 56043-45-9, 13829-06-6
N,N,N',N'-tetramethylchlorformamidinium chloride

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 25℃; for 2h; Reagent/catalyst; Solvent; Temperature;	88%

: 2152-34-3
2-amino-5-phenyl-4-oxazolinone

: 124-40-3
dimethyl amine

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
In ethanol at 125℃; for 2h;

: 2152-34-3
2-amino-5-phenyl-4-oxazolinone

: 77-78-1
dimethyl sulfate

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
With sodium methylate In methanol for 1h; Heating;

: 19331-89-6
5-phenyl-2-thioxo-oxazolidin-4-one

: 124-40-3
dimethyl amine

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
In ethanol at 105℃; for 1.5h;

: 1467-79-4
NCNMe2

: 774-40-3, 4358-88-7
hydroxy-phenyl-acetic acid ethyl ester

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
(i) NaH, benzene, (ii) /BRN= 506093/; Multistep reaction;

: 100-52-7
benzaldehyde

buten-(2)-yl magnesium bromide: buten-(2)-yl magnesium bromide

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 2: ethanol / 1.5 h / 105 °C View Scheme

: 4358-87-6
(RS)-methyl mandelate

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ammonia / methanol / Cooling with ice 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 2 h / 25 °C View Scheme

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 25℃; for 2h; Reagent/catalyst; Solvent; Temperature;	88%

Conditions

Conditions	Yield
In methanol; dichloromethane at 20℃; for 0.166667h;	76.9%

: copper(II) choride dihydrate

: 655-05-0
2-(dimethylamino)-5-phenyloxazol-4(5H)-one

: C22H24Cl2CuN4O4

Conditions

Conditions	Yield
In methanol; dichloromethane at 20℃; for 0.166667h;	76.9%

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Specification

The Thozalinone with cas registry number of 655-05-0, whose systematic name is 2-(dimethylamino)-5-phenyl-1,3-oxazol-4(5H)-one. Its IUPAC name is 2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one.

Physical properties about this chemical are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.47; (6)ACD/BCF (pH 7.4): 2.47; (7)ACD/KOC (pH 5.5): 66.53; (8)ACD/KOC (pH 7.4): 66.53; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.9 ?2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 57.02 cm3; (15)Molar Volume: 170.1 cm3; (16)Polarizability: 22.6 10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Enthalpy of Vaporization: 53.45 kJ/mol; (19)Vapour Pressure: 0.00158 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES:O=C2\N=C(/OC2c1ccccc1)N(C)C;
(2)InChI:InChI=1/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3;
(3)InChIKey:JJSHYECKYLDYAR-UHFFFAOYAD;
(4)Std. InChI:InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3;
(5)Std. InChIKey:JJSHYECKYLDYAR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Toxicology and Applied Pharmacology. Vol. 7, Pg. 566, 1965.
mouse	LD50	oral	570mg/kg (570mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Toxicology and Applied Pharmacology. Vol. 7, Pg. 566, 1965.
rat	LD50	intraperitoneal	1240mg/kg (1240mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Toxicology and Applied Pharmacology. Vol. 7, Pg. 566, 1965.
rat	LD50	oral	> 3000mg/kg (3000mg/kg)	BEHAVIORAL: ATAXIA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Toxicology and Applied Pharmacology. Vol. 7, Pg. 566, 1965.