4-[(2,6-Dichlorophenyl)imino]tetrahydro-3-thiophenecarboxylic Acid Methyl Ester - CAS 126856-32-4
Catalog: |
BB068025 |
Product Name: |
4-[(2,6-Dichlorophenyl)imino]tetrahydro-3-thiophenecarboxylic Acid Methyl Ester |
CAS: |
126856-32-4 |
Synonyms: |
Methyl 4-(2,6-dichlorophenyl)iminothiolane-3-carboxylate; 4-[(2,6-Dichlorophenyl)imino]tetrahydro-3-thiophenecarboxylic Acid Methyl Ester |
IUPAC Name: | methyl 4-(2,6-dichlorophenyl)iminothiolane-3-carboxylate |
Description: | Intermediate in the preparation of Eltenac (E507000), a nonsteroidal anti-inflammatory drug. |
Molecular Weight: | 304.19 |
Molecular Formula: | C12H11Cl2NO2S |
Canonical SMILES: | COC(=O)C1CSCC1=NC2=C(C=CC=C2Cl)Cl |
InChI: | InChI=1S/C12H11Cl2NO2S/c1-17-12(16)7-5-18-6-10(7)15-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3 |
InChI Key: | FNYSJQDKKFDGNF-UHFFFAOYSA-N |
Solubility: | Chloroform |
Appearance: | Colorless Solid |
Storage: | -20°C Freezer |
Complexity: | 341 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 302.9887552 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 302.9887552 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 64Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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