1-(4-Acetylphenoxy)-3-(isopropylamino)-2-propanol - CAS 7454-16-2

Catalog:	BB075371
Product Name:	1-(4-Acetylphenoxy)-3-(isopropylamino)-2-propanol
CAS:	7454-16-2
Synonyms:	1-[4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-ethanone; 4'-[2-Hydroxy-3-(isopropylamino)propoxy]-acetophenone; 1-[4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]ethanone

Technical Data

IUPAC Name:	1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone
Description:	1-(4-Acetylphenoxy)-3-(isopropylamino)-2-propanol is an intermediate in the synthesis of 1-(4-(2-Cyclobutoxyethyl)phenoxy)-3-(isopropylamino)propan-2-ol (C988245), which is a derivative of Betaxolol (B328000).
Molecular Weight:	251.32
Molecular Formula:	C14H21NO3
Canonical SMILES:	CC(C)NCC(COC1=CC=C(C=C1)C(=O)C)O
InChI:	InChI=1S/C14H21NO3/c1-10(2)15-8-13(17)9-18-14-6-4-12(5-7-14)11(3)16/h4-7,10,13,15,17H,8-9H2,1-3H3
InChI Key:	LXTVJPGACWPWOL-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Off-white Solid
Storage:	-20°C, Inert atmosphere
References:	Philippe, M.M., et. al. Am. Chem. Soc., 30, 1003 (1987).

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	251.15214353
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	251.15214353
Rotatable Bond Count:	7
Topological Polar Surface Area:	58.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4