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700-07-2

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Basic Information
CAS No.: 700-07-2
Name: N-methyl-2,1-benzothiazol-3-amine
Article Data: 2
Molecular Structure:
Molecular Structure of 700-07-2 (N-methyl-2,1-benzothiazol-3-amine)
Formula: C8H8N2S
Molecular Weight: 164.231
Synonyms: 2,1-Benzisothiazole,3-(methylamino)- (7CI,8CI);3-(Methylamino)-2,1-benzisothiazole;CI 624;
Density: 1.306 g/cm3
Boiling Point: 308.8 °C at 760 mmHg
Flash Point: 140.5 °C
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Specification

This chemical is called 3-(Methylamino)-2,1-benzisothiazole, and it can also be named as 2,1-Benzisothiazole, 3-(methylamino)-. With the molecular formula of C8H8N2S, its molecular weight is 166.23. The CAS registry number of this chemical is 700-07-2, and its classification code is Drug / Therapeutic Agent.

Other characteristics of the 3-(Methylamino)-2,1-benzisothiazole can be summarised as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 11.74; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.37 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 50.18 cm3; (15)Molar Volume: 125.7 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.306 g/cm3; (19)Flash Point: 140.5 °C; (20)Enthalpy of Vaporization: 54.95 kJ/mol; (21)Boiling Point: 308.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000667 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: n1sc(c2ccccc12)NC
2.InChI: InChI=1/C8H8N2S/c1-9-8-6-4-2-3-5-7(6)10-11-8/h2-5,9H,1H3
3.InChIKey: ARUJVDNZYGIUGB-UHFFFAOYAG

The toxicity data is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 336mg/kg (336mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 153, Pg. 292, 1966.
rat LD50 oral 400mg/kg (400mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 153, Pg. 292, 1966.
rat LD50 subcutaneous 1445mg/kg (1445mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 153, Pg. 292, 1966.