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| CAS No.: | 64485-90-1 |
|---|---|
| Name: | (Z)-2-(2-TRITYLAMINOTHIAZOL-4-YL)-2-METHOXYIMINO ACETIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C25H21N3O3S |
| Molecular Weight: | 443.526 |
| Synonyms: | 4-Thiazoleaceticacid, a-(methoxyimino)-2-[(triphenylmethyl)amino]-,(Z)-;(Z)-2-(2-(Tritylamino)thiazol-4-yl)-2-(methoxyimino)acetic acid;2-[(Z)-Methoxyimino]-2-[2-(tritylamino)thiazol-4-yl]acetic acid; |
| Density: | 1.24 g/cm3 |
| Boiling Point: | 642.4 °C at 760 mmHg |
| Flash Point: | 342.3 °C |
| Hazard Symbols: |
 Xn
|
| PSA: | 112.05000 |
| LogP: | 5.05520 |
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- Total:38 Page 1 of 1 1
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Specification
The (Z)-2-(2-Tritylaminothiazol-4-yl)-2-methoxyiminoacetic acid, with the cas registry number of 64485-90-1, is also known as (2Z)-(Methoxyimino)[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid and 4-Thiazoleacetic acid, alpha-(methoxyimino)-2-[(triphenylmethyl)amino]-, (alphaZ)-. Its molecular formula is C25H21N3O3S and formula weight is 443.52. What's more, its systematic name is called (2Z)-(Methoxyimino)[2-(tritylamino)-1,3-thiazol-4-yl]ethanoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 5.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1.49; (7)ACD/KOC (pH 5.5): 4.97; (8)ACD/KOC (pH 7.4): 3.98; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 92.26 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 127.98 cm3; (15)Molar Volume: 354.8 cm3; (16)Surface Tension: 50.7 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 342.3 °C; (19)Enthalpy of Vaporization: 99.64 kJ/mol; (20)Boiling Point: 642.4 °C at 760 mmHg; (21)Vapour Pressure: 2.21E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(=N\OC)/c1nc(sc1)NC(c2ccccc2)(c3ccccc3)c4ccccc4;
(2)InChI: InChI=1/C25H21N3O3S/c1-31-28-22(23(29)30)21-17-32-24(26-21)27-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,26,27)(H,29,30)/b28-22-;
(3)InChIKey: PKPGSMOHYWOGJR-SLMZUGIIBH;
4)Std. InChI: InChI=1S/C25H21N3O3S/c1-31-28-22(23(29)30)21-17-32-24(26-21)27-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,26,27)(H,29,30)/b28-22-;
(5)Std. InChIKey: PKPGSMOHYWOGJR-SLMZUGIISA-N.