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| CAS No.: | 78441-62-0 |
|---|---|
| Name: | 2-(Dimethylaminomethyl)-4-(2-aminoethylthiomethyl)thiazole |
| Molecular Structure: | |
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| Formula: | C9H17N3S2 |
| Molecular Weight: | 231.386 |
| Synonyms: | 4-(((2-Aminoethyl)thio)methyl)-N,N-dimethylthiazole-2-methylamine; |
| EINECS: | 278-909-9 |
| Density: | 1.182 g/cm3 |
| Boiling Point: | 338.905 °C at 760 mmHg |
| Flash Point: | 158.764 °C |
| PSA: | 95.69000 |
| LogP: | 2.09690 |
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Specification
The 2-Thiazolemethanamine,4-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-, with the CAS registry number 78441-62-0, is also known as 4-(((2-Aminoethyl)thio)methyl)-N,N-dimethylthiazole-2-methylamine. It belongs to the product categories of Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. Its EINECS registry number is 278-909-9. This chemical's molecular formula is C9H17N3S2 and molecular weight is 231.38. What's more, both its IUPAC name and systematic name are the same which is called 2-[[2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine. It can be used as nizatidine intermediate.
Physical properties about 2-Thiazolemethanamine,4-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl- are: (1)ACD/LogP: -0.344; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.32; (4)ACD/LogD (pH 7.4): -1.98; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 95.69 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 66.346 cm3; (15)Molar Volume: 195.685 cm3; (16)Polarizability: 26.302×10-24cm3; (17)Surface Tension: 50.915 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 158.764 °C; (20)Enthalpy of Vaporization: 58.23 kJ/mol; (21)Boiling Point: 338.905 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1c(csc1CN(C)C)CSCCN
(2) InChI: InChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3
(3) InChIKey: FDMDNIIUCZHKFE-UHFFFAOYSA-N