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Cas Database |
| Name |
Thozalinone |
EINECS | N/A |
| CAS No. | 655-05-0 | Density | 1.19g/cm3 |
| PSA | 41.90000 | LogP | 0.63770 |
| Solubility | N/A | 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 | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 8 |
Thozalinone 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 | 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 | 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 | 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 | 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 | Yield |
|---|---|
| (i) NaH, benzene, (ii) /BRN= 506093/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: ethanol / 1.5 h / 105 °C View Scheme |
| 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 | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 25℃; for 2h; Reagent/catalyst; Solvent; Temperature; | 88% |
| Conditions | Yield |
|---|---|
| In methanol; dichloromethane at 20℃; for 0.166667h; | 76.9% |
| Conditions | Yield |
|---|---|
| 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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