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CAS No.: | 7496-50-6 |
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Name: | 6-METHYL-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-AMINE HYDROCHLORIDE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H12N2S |
Molecular Weight: | 168.263 |
Synonyms: | (6S)-6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-amine;6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-amine;6-METHYL-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-2-AMINE HYDROCHLORIDE;6-Methyl-4,5,6,7-tetrahydro-benzothiazol-2-ylamine;Flunixin meglumin; |
Density: | 1.191 g/cm3 |
Melting Point: | 99℃ |
Boiling Point: | 317 °C at 760 mmHg |
Flash Point: | 145.5 °C |
PSA: | 67.15000 |
LogP: | 2.43130 |
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The IUPAC name of this chemical is 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine. With the CAS registry number 7496-50-6, it is also named as 2-Benzothiazolamine, 4,5,6,7-tetrahydro-6-methyl-. The formula is C8H12N2S and molecular weight is 168.26. In addition, this chemical should be avoided direct sunshine.
The other characteristics of 6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine can be summarized as: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 3.43; (6)ACD/BCF (pH 7.4): 43.66; (7)ACD/KOC (pH 5.5): 38.94; (8)ACD/KOC (pH 7.4): 494.97; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 48.45 cm3; (14)Molar Volume: 141.2 cm3; (15)Polarizability: 19.21×10-24 cm3; (16)Surface Tension: 50.2 dyne/cm; (17)Enthalpy of Vaporization: 55.84 kJ/mol; (18)Vapour Pressure: 0.000396 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 168.072119; (21)MonoIsotopic Mass: 168.072119; (22)Topological Polar Surface Area: 67.2; (23)Heavy Atom Count: 11; (24)Complexity: 151.
People can use the following data to convert to the molecule structure.
1. SMILES:n1c2c(sc1N)CC(CC2)C
2. InChI:InChI=1/C8H12N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
3. InChIKey:PWQFLEIGKAIACN-UHFFFAOYAD
4. Std. InChI:InChI=1S/C8H12N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
5. Std. InChIKey:PWQFLEIGKAIACN-UHFFFAOYSA-N