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28469-10-5

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Basic Information
CAS No.: 28469-10-5
Name: Benzothiazole, 2-(4-aminopyrazol-1-yl)- (8CI)
Molecular Structure:
Molecular Structure of 28469-10-5 (Benzothiazole, 2-(4-aminopyrazol-1-yl)- (8CI))
Formula: C10H8N4S
Molecular Weight: 216.266
Synonyms: Benzothiazole,2-(4-aminopyrazol-1-yl)- (8CI);1-(1,3-benzothiazol-2-yl)pyrazol-4-amine;1-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-amine;2-(4-Aminopyrazol-1-yl)benzothiazole;Benzothiazole, 2-(4-aminopyrazol-1-yl)-;
Density: 1.54 g/cm3
Boiling Point: 461 °C at 760 mmHg
Flash Point: 232.6 °C
PSA: 84.97000
LogP: 2.64540
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Specification

The 1H-Pyrazol-4-amine,1-(2-benzothiazolyl)-, with the CAS registry number 28469-10-5, has the sydtematic name of 1-(1,3-benzothiazol-2-yl)-1H-pyrazol-4-amine. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C10H8N4S.

The characteristics of 1H-Pyrazol-4-amine,1-(2-benzothiazolyl)- are as followings: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 62.19 Å2; (7)Index of Refraction: 1.82; (8)Molar Refractivity: 60.77 cm3; (9)Molar Volume: 139.5 cm3; (10)Polarizability: 24.09×10-24cm3; (11)Surface Tension: 71.9 dyne/cm; (12)Density: 1.54 g/cm3; (13)Flash Point: 232.6 °C; (14)Enthalpy of Vaporization: 72.18 kJ/mol; (15)Boiling Point: 461 °C at 760 mmHg; (16)Vapour Pressure: 1.11E-08 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c3ccccc3sc1n2ncc(N)c2
(2)InChI: InChI=1/C10H8N4S/c11-7-5-12-14(6-7)10-13-8-3-1-2-4-9(8)15-10/h1-6H,11H2
(3)InChIKey: FHXOZUQFLXSUIL-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 800mg/kg (800mg/kg)   Farmaco, Edizione Scientifica. Vol. 25, Pg. 592, 1970