4-Hydroxy-nabumetone - CAS 98386-83-5

Catalog:	BB060957
Product Name:	4-Hydroxy-nabumetone
CAS:	98386-83-5
Synonyms:	4-Hydroxy-4-(6-methoxy-2-naphthalenyl)-2-butanone

Technical Data

IUPAC Name:	4-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one
Description:	4-Hydroxy-nabumetone is derived from 6-Methoxy-2-naphthalenecarboxaldehyde (M264760), which is used as a diagnostic reagent in tumor studies involving aldehyde dehydrogenase enzymes. In addition it is used in organic synthesis reactions forming fluorescent substrates for inhibition studies relating to hypertension and vascular inflammation.This compound is suitable for aldehyde dehydrogenase (ALDH) related research.
Molecular Weight:	244.29
Molecular Formula:	C15H16O3
Canonical SMILES:	CC(=O)CC(C1=CC2=C(C=C1)C=C(C=C2)OC)O
InChI:	InChI=1S/C15H16O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9,15,17H,7H2,1-2H3
InChI Key:	HLOFWGGVFLUZMZ-UHFFFAOYSA-N
References:	List, B. et al. Anal. Bio., 343, 66 (2005); Wroczynski, P. et al. Acta. Biochim. Polo., 45, 33 (1998).

Complexity:	290
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	244.109944368
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	244.109944368
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1