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208938-48-1

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Basic Information
CAS No.: 208938-48-1
Name: 5-Isoxazolamine,4-(2-benzothiazolyl)-(9CI)
Molecular Structure:
Molecular Structure of 208938-48-1 (5-Isoxazolamine,4-(2-benzothiazolyl)-(9CI))
Formula: C10H7N3OS
Molecular Weight: 217.251
Synonyms: 5-Isoxazolamine,4-(2-benzothiazolyl)-(9CI);5-Isoxazolamine, 4-(2-benzothiazolyl;4-(1,3-benzothiazol-2-yl)isoxazol-5-amine;4-(Benzo[d]thiazol-2-yl)isoxazol-5-aMine
Density: 1.45g/cm3
Boiling Point: 458.468 °C at 760 mmHg
Flash Point: 231.073 °C
PSA: 93.18000
LogP: 3.11470
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Specification

The 5-Isoxazolamine,4-(2-benzothiazolyl)-, with CAS registry number 208938-48-1, belongs to the following product category: Benzothiazole. It has the systematic name of 4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-amine. Besides this, it is also called 5-Isoxazolamine,4-(2-benzothiazolyl)-(9CI). And the chemical formula of this chemical is C10H7N3OS.

Physical properties of 5-Isoxazolamine,4-(2-benzothiazolyl)-: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.585; (4)ACD/LogD (pH 7.4): 1.585; (5)ACD/BCF (pH 5.5): 9.436; (6)ACD/BCF (pH 7.4): 9.436; (7)ACD/KOC (pH 5.5): 173.528; (8)ACD/KOC (pH 7.4): 173.528; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 93.18 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 59.79 cm3; (15)Molar Volume: 149.836 cm3; (16)Polarizability: 23.703×10-24cm3; (17)Surface Tension: 71.518 dyne/cm; (18)Density: 1.45 g/cm3; (19)Flash Point: 231.073 °C; (20)Enthalpy of Vaporization: 71.878 kJ/mol; (21)Boiling Point: 458.468 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-benzothiazol-2-yl-3-dimethylamino-acrylonitrile. This reaction will need reagents NH2OH.HCl, K2CO3  and solvent ethanol. The reaction time is 6 hour(s). The yield is about 72%.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)nc(s2)c3cnoc3N
(2)InChI: InChI=1/C10H7N3OS/c11-9-6(5-12-14-9)10-13-7-3-1-2-4-8(7)15-10/h1-5H,11H2
(3)InChIKey: URYWOCYRNYXAKM-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H7N3OS/c11-9-6(5-12-14-9)10-13-7-3-1-2-4-8(7)15-10/h1-5H,11H2
(5)Std. InChIKey: URYWOCYRNYXAKM-UHFFFAOYSA-N