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2-Amino-5-methoxybenzothiazole

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Name

2-Amino-5-methoxybenzothiazole

EINECS 259-118-8
CAS No. 54346-87-1 Density 1.359 g/cm3
PSA 76.38000 LogP 2.46830
Solubility N/A Melting Point 154 °C
Formula C8H8N2OS Boiling Point 347.5 °C at 760 mmHg
Molecular Weight 180.23 Flash Point 163.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 54346-87-1 (5-METHOXY-1,3-BENZOTHIAZOL-2-AMINE) Hazard Symbols IrritantXi
Synonyms

Benzothiazole,2-amino-5-methoxy- (6CI);(5-Methoxybenzothiazol-2-yl)amine;2-Amino-5-methoxybenzothiazole;5-Methoxy-2-benzothiazolamine;

Article Data 17

2-Amino-5-methoxybenzothiazole Specification

The 2-Amino-5-methoxybenzothiazole, with the CAS registry number 54346-87-1, is also known as 5-Methoxy-2-benzothiazolamine. It belongs to the product categories of Benzothiazole; Amines; Thiazoles, Isothiazoles & Benzothiazoles; Thiazoles, Isothiazoles & Benzothiazoles. Its EINECS registry number is 259-118-8. This chemical's molecular formula is C8H8N2OS and molecular weight is 180.23. What's more, both its IUPAC name and systematic name are the same which is called 5-Methoxy-1,3-benzothiazol-2-amine.

Physical properties about 2-Amino-5-methoxybenzothiazole are: (1) ACD/LogP: 1.81; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.71; (4) ACD/LogD (pH 7.4): 1.81; (5) ACD/BCF (pH 5.5): 11.07; (6) ACD/BCF (pH 7.4): 13.87; (7) ACD/KOC (pH 5.5): 182.24; (8) ACD/KOC (pH 7.4): 228.42; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 53.6 Å2; (13) Index of Refraction: 1.704; (14) Molar Refractivity: 51.48 cm3; (15) Molar Volume: 132.5 cm3; (16) Surface Tension: 61.3 dyne/cm; (17) Density: 1.359 g/cm3; (18) Flash Point: 163.9 °C; (19) Enthalpy of Vaporization: 59.17 kJ/mol; (20) Boiling Point: 347.5 °C at 760 mmHg; (21) Vapour Pressure: 5.38E-05 mmHg at 25 °C.

Uses of 2-Amino-5-methoxybenzothiazole: it is used to produce other chemicals. For example, it is used to produce 2-Chloro-N-(5-methoxy-benzothiazol-2-yl)-acetamide.



The reaction occurs with reagent Acetic acid and at temperature of 10 - 30 °C. The yield is 62 %.

When you are dealing with 2-Amino-5-methoxybenzothiazole, you should be very careful. This chemical is irritating and may cause inflammation to the skin or other mucous membranes. Therefore, you should be cautious about it when you are using this chemical.

You can still convert the following datas into molecular structure:
(1) SMILES: n1c2cc(OC)ccc2sc1N
(2) InChI: InChI=1/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)
(3) InChIKey: OMIHQJBWAPWLBO-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 150mg/kg (150mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
 

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