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CAS No.: | 55745-83-0 |
---|---|
Name: | 2-Piperazin-1-yl-benzothiazole |
Article Data: | 29 |
Molecular Structure: | |
Formula: | C11H13N3S |
Molecular Weight: | 219.31 |
Synonyms: | 1-(2-Benzothiazolyl)piperazine;2-(Piperazin-1-yl)benzothiazole; |
Density: | 1.256g/cm3 |
Melting Point: | 75-79℃ |
Boiling Point: | 370.5 °C at 760 mmHg |
Flash Point: | 177.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 56.40000 |
LogP: | 2.09970 |
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The Benzothiazole,2-(1-piperazinyl)-, with CAS registry number 55745-83-0, belongs to the following product category: Benzothiazole. It has the systematic name of 2-(piperazin-1-yl)-1,3-benzothiazole. Besides this, it is also called 2-Piperazin-1-yl-benzothiazole. And the chemical formula of this chemical is C11H13N3S.
Physical properties of Benzothiazole,2-(1-piperazinyl)-: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.64; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.21; (7)ACD/KOC (pH 5.5): 1.19; (8)ACD/KOC (pH 7.4): 62.99; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.61 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 64.12 cm3; (15)Molar Volume: 174.5 cm3; (16)Polarizability: 25.42×10-24cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.256 g/cm3; (19)Flash Point: 177.9 °C; (20)Enthalpy of Vaporization: 61.74 kJ/mol; (21)Boiling Point: 370.5 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c3ccccc3sc1N2CCNCC2
(2)InChI: InChI=1/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
(3)InChIKey: LLQMZXMBCQNMJV-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
(5)Std. InChIKey: LLQMZXMBCQNMJV-UHFFFAOYSA-N