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| CAS No.: | 89604-92-2 |
|---|---|
| Name: | 2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate |
| Molecular Structure: | |
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| Formula: | C20H22N4O4S3 |
| Molecular Weight: | 478.617 |
| Synonyms: | Propanoicacid, 2-[[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methyl-,1,1-dimethylethyl ester, (Z)-; |
| EINECS: | 419-040-9 |
| Density: | 1.41 g/cm3 |
| Melting Point: | 138-140 °C |
| Boiling Point: | 621.6 °C at 760 mmHg |
| Flash Point: | 329.7 °C |
| Hazard Symbols: | R53:; |
| Risk Codes: | 53 |
| Safety: | 61 |
| PSA: | 198.54000 |
| LogP: | 5.07610 |
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Specification
The 2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate, with the CAS registry number 89604-92-2, has the systematic name of tert-butyl 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)-2-methylpropanoate. It is usually applied in the pharmaceutic intermediates. This chemical may cause long-term adverse effects in the aquatic environment, so you should avoid releasing to the environment and you could also refer to special instructions safety data sheet.
The characteristics of this chemical are as follows: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.65; (4)ACD/LogD (pH 7.4): 5.65; (5)ACD/BCF (pH 5.5): 11598.42; (6)ACD/BCF (pH 7.4): 11600.21; (7)ACD/KOC (pH 5.5): 28240.07; (8)ACD/KOC (pH 7.4): 28244.44; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 198.54 ; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 126.2 cm3; (15)Molar Volume: 337.1 cm3; (16)Polarizability: 50.03 ×10-24 cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 329.7 °C; (20)Enthalpy of Vaporization: 92.09 kJ/mol; (21)Boiling Point: 621.6 °C at 760 mmHg; (22)Vapour Pressure: 2.26E-15 mmHg at 25°C.
Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:CC(C)(C)OC(=O)C(C)(C)O\N=C(\c1csc(N)n1)C(=O)Sc2nc3ccccc3s2
(2)InChI:InChI=1/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-
(3)InChIKey:RCZJVHXVCSKDKB-OYKKKHCWBK