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CAS No.: | 80689-16-3 |
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Name: | 6-Methoxy-4-methyl-2(3H)-benzothiazolone |
Molecular Structure: | |
Formula: | C9H9NO2S |
Molecular Weight: | 195.24 |
Synonyms: | 2(3H)-benzothiazolone, 6-methoxy-4-methyl-;6-Methoxy-4-methyl-1,3-benzothiazol-2(3H)-one; |
Density: | 1.294g/cm3 |
PSA: | 70.33000 |
LogP: | 1.90660 |
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The 6-Methoxy-4-methyl-2(3H)-benzothiazolone, with CAS registry number 80689-16-3, belongs to the following product categories: Benzothiazole. It has the systematic name of 6-methoxy-4-methyl-1,3-benzothiazol-2(3H)-one. And its IUPAC name is 6-methoxy-4-methyl-3H-1,3-benzothiazol-2-one.
Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.71; (6)ACD/BCF (pH 7.4): 24.66; (7)ACD/KOC (pH 5.5): 345.67; (8)ACD/KOC (pH 7.4): 344.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 52.34 cm3; (15)Molar Volume: 150.8 cm3; (16)Polarizability: 20.75×10-24cm3; (17)Surface Tension: 47.1 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Sc1cc(OC)cc(c1N2)C
(2)InChI: InChI=1/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
(3)InChIKey: SOZONSXBIDNNRB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
(5)Std. InChIKey: SOZONSXBIDNNRB-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 9gm/kg (9000mg/kg) | European Patent Application. Vol. #39818, | |
rat | LD50 | oral | 7580mg/kg (7580mg/kg) | German Offenlegungsschrift Patent Document. Vol. #3345702, |