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

Technical Data

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:	77Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4