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CAS No.: | 104617-51-8 |
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Name: | 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C9H13N3OS |
Molecular Weight: | 211.288 |
Synonyms: | 6-Acetylamino-2-amino-4,5,6,7-tetrahydrobenzothiazole; |
EINECS: | 600-590-5 |
Density: | 1.311 g/cm3 |
Boiling Point: | 503.343 °C at 760 mmHg |
Flash Point: | 258.213 °C |
Appearance: | Colorless transparent liquid |
PSA: | 96.25000 |
LogP: | 1.69080 |
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This chemical is called 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole, and its systematic name is N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide. With the molecular formula of C9H13N3OS, its molecular weight is 211.28. The CAS registry number of this chemical is 104617-51-8.
Other characteristics of the 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole can be summarised as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.06; (6)ACD/KOC (pH 5.5): 6.95; (7)ACD/KOC (pH 7.4): 35.81; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 96.25 Å2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 55.78 cm3; (14)Molar Volume: 161.1 cm3; (15)Polarizability: 22.11×10-24cm3; (16)Surface Tension: 62.1 dyne/cm; (17)Density: 1.31 g/cm3; (18)Flash Point: 258.2 °C; (19)Enthalpy of Vaporization: 77.26 kJ/mol; (20)Boiling Point: 503.3 °C at 760 mmHg; (21)Vapour Pressure: 2.93E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CC(=O)NC1CCc2nc(N)sc2C1
2.InChI: InChI=1/C9H13N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h6H,2-4H2,1H3,(H2,10,12)(H,11,13)
3.InChIKey: QXKCTWPNUINDQK-UHFFFAOYAP