4,5-Dibenzyl-5-hydroxy Albuterol Acid Methyl Ester - CAS 182676-93-3
Catalog: |
BB062776 |
Product Name: |
4,5-Dibenzyl-5-hydroxy Albuterol Acid Methyl Ester |
CAS: |
182676-93-3 |
Synonyms: |
5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-2,3-bis(phenylmethoxy)-benzoic Acid Methyl Ester |
IUPAC Name: | methyl 5-[2-(tert-butylamino)-1-hydroxyethyl]-2,3-bis(phenylmethoxy)benzoate |
Description: | Intermediate in the preparation of hydroxyalbuterol. |
Molecular Weight: | 463.57 |
Molecular Formula: | C28H33NO5 |
Canonical SMILES: | CC(C)(C)NCC(C1=CC(=C(C(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)C(=O)OC)O |
InChI: | InChI=1S/C28H33NO5/c1-28(2,3)29-17-24(30)22-15-23(27(31)32-4)26(34-19-21-13-9-6-10-14-21)25(16-22)33-18-20-11-7-5-8-12-20/h5-16,24,29-30H,17-19H2,1-4H3 |
InChI Key: | JDRUSSISASFFAN-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Dimethylsulfoxide, Tetrahydrofuran |
Appearance: | Beige Solid |
Storage: | Amber Vial, Refrigerator, Under inert atmosphere |
References: | Yee, N. et a. Bioorg. Med. Chem. Lett., 6, 2279 (1996). |
Complexity: | 594 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 463.23587315 |
Formal Charge: | 0 |
Heavy Atom Count: | 34 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 463.23587315 |
Rotatable Bond Count: | 12 |
Topological Polar Surface Area: | 77Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.4 |
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