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| CAS No.: | 99584-08-4 |
|---|---|
| Name: | 6-Benzothiazolol,5-amino-2-methyl-(6CI) |
| Molecular Structure: | |
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| Formula: | C8H8N2OS |
| Molecular Weight: | 180.23 |
| Synonyms: | 5-Amino-2-methyl-6-benzothiazolol;5-amino-2-methyl-1,3-benzothiazol-6-ol; |
| Density: | 1.462 g/cm3 |
| Melting Point: | 193 °C (dec.) |
| Boiling Point: | 360.913 °C at 760 mmHg |
| Flash Point: | 172.075 °C |
| PSA: | 87.38000 |
| LogP: | 2.47370 |
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Specification
The 5-Amino-2-methyl-6-benzothiazolol with the CAS number 99584-08-4 is also called 6-Benzothiazolol,5-amino-2-methyl-. Both the systematic name and IUPAC name are 5-amino-2-methyl-1,3-benzothiazol-6-ol. Its molecular formula is C8H8N2OS. The product category is Benzothiazole.
The properties of the 5-Amino-2-methyl-6-benzothiazolol are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.527; (4)ACD/LogD (pH 7.4): 0.505; (5)ACD/BCF (pH 5.5): 1.466; (6)ACD/BCF (pH 7.4): 1.396; (7)ACD/KOC (pH 5.5): 45.247; (8)ACD/KOC (pH 7.4): 43.065; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 87.38Å2; (13)Index of Refraction: 1.776; (14)Molar Refractivity: 51.514 cm3; (15)Molar Volume: 123.238 cm3; (16)Polarizability: 20.422×10-24cm3; (17)Surface Tension: 78.567 dyne/cm; (18)Enthalpy of Vaporization: 63.057 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1nc2cc(c(cc2s1)O)N
(2)InChI: InChI=1/C8H8N2OS/c1-4-10-6-2-5(9)7(11)3-8(6)12-4/h2-3,11H,9H2,1H3
(3)InChIKey: YOQVQAWAEQOUAM-UHFFFAOYAY