Methyl 5-[(tert-Butylimino)acetyl]salicylate - CAS 53942-75-9
Catalog: |
BB059898 |
Product Name: |
Methyl 5-[(tert-Butylimino)acetyl]salicylate |
CAS: |
53942-75-9 |
Synonyms: |
5-[2-[(1,1-Dimethylethyl)imino]acetyl]-2-hydroxybenzoic Acid Methyl Ester; Methyl 2-Hydroxy-5-(2-tert-butylimino-1-oxoethyl)benzoate |
IUPAC Name: | methyl 5-(2-tert-butyliminoacetyl)-2-hydroxybenzoate |
Description: | Methyl 5-[(tert-Butylimino)acetyl]salicylate, can be used for the synthesis of Albuterol (A514500), a β2-adrenoceptor agonist. Bronchodilator; tocolytic. |
Molecular Weight: | 263.29 |
Molecular Formula: | C14H17NO4 |
Canonical SMILES: | CC(C)(C)N=CC(=O)C1=CC(=C(C=C1)O)C(=O)OC |
InChI: | InChI=1S/C14H17NO4/c1-14(2,3)15-8-12(17)9-5-6-11(16)10(7-9)13(18)19-4/h5-8,16H,1-4H3 |
InChI Key: | PSJNURWCWILCBY-UHFFFAOYSA-N |
References: | Brittain, R.T., et al. Nature, 219, 862 (1968), Cullum, V.A, et al. Br. J. Pharmacol. 35, 141 (1969), Martin, L.E., et al. Eur. J. Pharmacol., 14, 183 (1971), Aboul-Enein, H.Y., Anal. Profiles Drug Subs., 10, 665 (1981). |
Complexity: | 370 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 263.11575802 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 263.11575802 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 76Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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