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| CAS No.: | 105314-08-7 |
|---|---|
| Name: | 5-Benzothiazolecarbonitrile,2-amino-(9CI) |
| Molecular Structure: | |
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| Formula: | C8H5N3S |
| Molecular Weight: | 175.214 |
| Synonyms: | 2-Amino-5-cyanobenzothiazole;2-amino-1,3-benzothiazole-5-carbonitrile; |
| Density: | 1.45 g/cm3 |
| Boiling Point: | 399.7 °C at 760 mmHg |
| Flash Point: | 195.5 °C |
| PSA: | 90.94000 |
| LogP: | 2.33138 |
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Specification
The 2-Amino-5-cyanobenzothiazole with the CAS number 105314-08-7 is also called 5-Benzothiazolecarbonitrile,2-amino-. The systematic name is 2-amino-1,3-benzothiazole-5-carbonitrile. Its molecular formula is C8H5N3S. The product category is Benzothiazole.
The properties of the 2-Amino-5-cyanobenzothiazole are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 6.01; (6)ACD/BCF (pH 7.4): 6.02; (7)ACD/KOC (pH 5.5): 125.68; (8)ACD/KOC (pH 7.4): 125.81; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 68.16 Å2; (13)Index of Refraction: 1.735; (14)Molar Refractivity: 48.43 cm3; (15)Molar Volume: 120.6 cm3; (16)Polarizability: 19.2×10-24cm3; (17)Surface Tension: 84.9 dyne/cm; (18)Enthalpy of Vaporization: 65.04 kJ/mol; (19)Vapour Pressure: 1.34×10-6 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc2nc(sc2cc1)N
(2)InChI: InChI=1/C8H5N3S/c9-4-5-1-2-7-6(3-5)11-8(10)12-7/h1-3H,(H2,10,11)
(3)InChIKey: ZYDVWUVIXJDLIV-UHFFFAOYAA