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CAS No.: | 30165-97-0 |
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Name: | 4-MORPHOLIN-4-YL-1,2,5-THIADIAZOL-3-OL |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C6H9N3O2S |
Molecular Weight: | 187.222 |
Synonyms: | 1,2,5-Thiadiazol-3-ol,4-morpholino- (8CI);3-Hydroxy-4-morpholino-1,2,5-thiadiazole;3-Hydroxy-4-morpholino-1,2,5-thiazole;3-Morpholino-4-hydroxy-1,2,5-thiadiazole;4-(morpholin-4-yl)-1,2,5-thiadiazol-3(2H)-one;1,2,5-thiadiazol-3(2H)-one, 4-(4-morpholinyl)-;1,2,5-thiadiazol-3-ol, 4-(4-morpholinyl)-;4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol;4-Morpholin-4-yl-[1,2,5]thiadiazol-3-ol; |
EINECS: | 608-450-5 |
Density: | 1.69 g/cm3 |
Melting Point: | 200-204 °C |
Boiling Point: | 336.6 °C at 760 mmHg |
Flash Point: | 157.3 °C |
PSA: | 86.72000 |
LogP: | 0.14530 |
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The 1,2,5-Thiadiazol-3(2H)-one,4-(4-morpholinyl)-, with the CAS registry number 30165-97-0, has the systematic name of 4-(morpholin-4-yl)-1,2,5-thiadiazol-3(2H)-one. It belongs to the following product categories: Oxadiazoles & Thiadiazoles; Oxadiazoles & Thiadiazoles. And the molecular formula of the chemical is C6H9N3O2S.
The characteristics of 1,2,5-Thiadiazol-3(2H)-one,4-(4-morpholinyl)- are as followings: (1)ACD/LogP: -1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -3.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.94; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 70.44 Å2; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 45.21 cm3; (15)Molar Volume: 110.5 cm3; (16)Polarizability: 17.92×10-24cm3; (17)Surface Tension: 74 dyne/cm; (18)Density: 1.69 g/cm3; (19)Flash Point: 157.3 °C; (20)Enthalpy of Vaporization: 60.27 kJ/mol; (21)Boiling Point: 336.6 °C at 760 mmHg; (22)Vapour Pressure: 5.7E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2NS\N=C2\N1CCOCC1
(2)InChI: InChI=1/C6H9N3O2S/c10-6-5(7-12-8-6)9-1-3-11-4-2-9/h1-4H2,(H,8,10)
(3)InChIKey: DWUZILHYAJBUBR-UHFFFAOYAJ