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| CAS No.: | 62284-79-1 |
|---|---|
| Name: | (-)-4-Bromotetramisole oxalate |
| Molecular Structure: | |
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| Formula: | C13H13BrN2O4S |
| Molecular Weight: | 373.22 |
| Synonyms: | (S)-6-(p-Bromophenyl)-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole oxalate;Imidazo(2,1-b)thiazole, 6-(4-bromophenyl)-2,3,5,6-tetrahydro-, (S)-, ethanedioate (1:1);7-(4-Bromophenyl)-4-thia-1,6-diazabicyclo[3.3.0]oct-5-ene; oxalic acid;(7S)-7-(4-Bromophenyl)-4-thia-1,6-diazabicyclo[3.3.0]oct-5-ene;(-)-p-Bromotetramisole.oxalate;L(-)-p-Bromotetramisole oxalate;L-(-)-p-Bromotetramisole oxalate; |
| EINECS: | 263-487-0 |
| Melting Point: | 192 °C (dec. ) |
| Boiling Point: | 388.6 °C at 760 mmHg |
| Flash Point: | 188.8 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21/22-36/37/38-20/21/22 |
| Safety: | 24/25-36/37/39-26 |
| PSA: | 115.50000 |
| LogP: | 1.43770 |
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Specification
The (-)-4-Bromotetramisole oxalate, with the CAS registry number of 62284-79-1, is also known as 6-Bromolevamisole oxalate. It belongs to the product category of Chiral. Its EINECS registry number is 263-487-0. This chemical's molecular formula is C13H13BrN2O4S and molecular weight is 373.22. What's more, its IUPAC name is 6-(4-Bromophenyl)-2, 3, 5, 6-tetrahydroimidazo[2, 1-b][1, 3]thiazole; oxalic acid. In addition, it should be stored in dry, airtight place at 4 °C. Avoid contact with oxidant, light, otherwise it would decompose.
Physical properties about (-)-4-Bromotetramisole oxalate are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.34; (8)ACD/KOC (pH 7.4): 8.8; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.9 Å2; (13)Flash Point: 188.8 °C; (14)Enthalpy of Vaporization: 63.78 kJ/mol; (15)Boiling Point: 388.6 °C at 760 mmHg; (16)Vapour Pressure: 3.03E-06 mmHg at 25 °C; (17)Melting Point: 192 °C (dec. ).
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. Hence, you should avoid contacting with skin and eyes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(=O)O.Brc1ccc(cc1)[C@@H]3/N=C2/SCCN2C3
(2) InChI: InChI=1/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)/t10-;/m1./s1
(3) InChIKey: ZULBIBHDIQCNIS-HNCPQSOCBK