4-N-2,2-Diethoxyethylguanidine-5-chloro-2,1,3-benzothiadiazole - CAS 1391053-77-2
Catalog: |
BB062889 |
Product Name: |
4-N-2,2-Diethoxyethylguanidine-5-chloro-2,1,3-benzothiadiazole |
CAS: |
1391053-77-2 |
Synonyms: |
5-Chloro-2,1,3-benzothiadiazol-4-N-2,2-diethoxyethylguanidine |
IUPAC Name: | 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(2,2-diethoxyethyl)guanidine |
Description: | Intermediate in the preparation of Tizanidine (M-2) (T449500) metabolite. |
Molecular Weight: | 343.83 |
Molecular Formula: | C13H18ClN5O2S |
Canonical SMILES: | CCOC(CN=C(N)NC1=C(C=CC2=NSN=C21)Cl)OCC |
InChI: | InChI=1S/C13H18ClN5O2S/c1-3-20-10(21-4-2)7-16-13(15)17-11-8(14)5-6-9-12(11)19-22-18-9/h5-6,10H,3-4,7H2,1-2H3,(H3,15,16,17) |
InChI Key: | QQMACPYAEVZWCN-UHFFFAOYSA-N |
Solubility: | Dichloromethane |
Appearance: | Orange Solid |
Complexity: | 370 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 343.0869737 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 343.0869737 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 123Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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