Methyl 4-Amino-3-phenylisothiazole-5-carboxylate - CAS 82424-58-6
Catalog: |
BB076350 |
Product Name: |
Methyl 4-Amino-3-phenylisothiazole-5-carboxylate |
CAS: |
82424-58-6 |
Synonyms: |
Methyl 4-Amino-3-phenyl-5-isothiazolecarboxylate |
IUPAC Name: | methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate |
Description: | Methyl 4-amino-3-phenylisothiazole-5-carboxylate (cas# 82424-58-6) is a useful research chemical. It is used in the synthesis of dihydroisothiazolopyridinones by multicomponent cyclocondensation of aminoisothiazolecarboxylic esters with aromatic or thienyl aldehydes and their antimitotic activity. |
Molecular Weight: | 234.27 |
Molecular Formula: | C11H10N2O2S |
Canonical SMILES: | COC(=O)C1=C(C(=NS1)C2=CC=CC=C2)N |
InChI: | InChI=1S/C11H10N2O2S/c1-15-11(14)10-8(12)9(13-16-10)7-5-3-2-4-6-7/h2-6H,12H2,1H3 |
InChI Key: | BCLABDHRUQOVHX-UHFFFAOYSA-N |
References: | Semenov, V. V., et al. Eur. J. Med. Chem., 125, 573-585 (2017). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 256 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 234.04629874 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 234.04629874 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 93.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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