Product Name

  • Name

    Thozalinone

  • EINECS
  • CAS No. 655-05-0
  • Article Data8
  • CAS DataBase
  • Density 1.19g/cm3
  • Solubility
  • Melting Point 134.5
  • Formula C11H12N2O2
  • Boiling Point 294.8 °C at 760 mmHg
  • Molecular Weight 204.228
  • Flash Point 132.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 655-05-0 (Thozalinone)
  • Hazard Symbols
  • 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;
  • PSA 41.90000
  • LogP 0.63770

Synthetic route

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

(RS)-mandelamide

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

N,N,N',N'-tetramethylchlorformamidinium chloride

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 25℃; for 2h; Reagent/catalyst; Solvent; Temperature;88%
2-amino-5-phenyl-4-oxazolinone
2152-34-3

2-amino-5-phenyl-4-oxazolinone

dimethyl amine
124-40-3

dimethyl amine

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions
ConditionsYield
In ethanol at 125℃; for 2h;
2-amino-5-phenyl-4-oxazolinone
2152-34-3

2-amino-5-phenyl-4-oxazolinone

dimethyl sulfate
77-78-1

dimethyl sulfate

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions
ConditionsYield
With sodium methylate In methanol for 1h; Heating;
5-phenyl-2-thioxo-oxazolidin-4-one
19331-89-6

5-phenyl-2-thioxo-oxazolidin-4-one

dimethyl amine
124-40-3

dimethyl amine

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions
ConditionsYield
In ethanol at 105℃; for 1.5h;
NCNMe2
1467-79-4

NCNMe2

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

hydroxy-phenyl-acetic acid ethyl ester

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions
ConditionsYield
(i) NaH, benzene, (ii) /BRN= 506093/; Multistep reaction;
benzaldehyde
100-52-7

benzaldehyde

buten-(2)-yl magnesium bromide

buten-(2)-yl magnesium bromide

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: ethanol / 1.5 h / 105 °C
View Scheme
(RS)-methyl mandelate
4358-87-6

(RS)-methyl mandelate

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

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

Conditions
ConditionsYield
In methanol; dichloromethane at 20℃; for 0.166667h;76.9%
copper(II) choride dihydrate

copper(II) choride dihydrate

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

2-(dimethylamino)-5-phenyloxazol-4(5H)-one

C22H24Cl2CuN4O4

C22H24Cl2CuN4O4

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

Thozalinone 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.

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