4-Amino-2-ethoxy-5-nitrobenzoic Acid Methyl Ester - CAS 86718-17-4
Catalog: |
BB074802 |
Product Name: |
4-Amino-2-ethoxy-5-nitrobenzoic Acid Methyl Ester |
CAS: |
86718-17-4 |
Synonyms: |
Methyl 4-Amino-2-ethoxy-5-nitrobenzoate |
IUPAC Name: | methyl 4-amino-2-ethoxy-5-nitrobenzoate |
Description: | A reactant used in the preparation Cinitapride (C441990). |
Molecular Weight: | 240.21 |
Molecular Formula: | C10H12N2O5 |
Canonical SMILES: | CCOC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])N |
InChI: | InChI=1S/C10H12N2O5/c1-3-17-9-5-7(11)8(12(14)15)4-6(9)10(13)16-2/h4-5H,3,11H2,1-2H3 |
InChI Key: | IJFYCVWWJZYSKY-UHFFFAOYSA-N |
Melting Point: | >194°C (dec.) |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | Yellow Solid |
Storage: | 4°C |
Complexity: | 291 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 240.07462149 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 240.07462149 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 107Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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