5,8-Dimethoxy-1-tetralone - CAS 1015-55-0

Catalog:	BB000534
Product Name:	5,8-Dimethoxy-1-tetralone
CAS:	1015-55-0
Synonyms:	5,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

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Computed Properties

IUPAC Name:	5,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
Description:	5,8-Dimethoxy-1-tetralone (CAS# 1015-55-0) is a useful research chemical.
Molecular Weight:	206.24
Molecular Formula:	C12H14O3
Canonical SMILES:	COC1=C2CCCC(=O)C2=C(C=C1)OC
InChI:	InChI=1S/C12H14O3/c1-14-10-6-7-11(15-2)12-8(10)4-3-5-9(12)13/h6-7H,3-5H2,1-2H3
InChI Key:	VAMWBRIIBYQTGS-UHFFFAOYSA-N
Boiling Point:	366 °C at 760 mmHg
Melting Point:	59-63 °C (lit.)
Purity:	95 %
Density:	1.14 g/cm³
MDL:	MFCD03701612
LogP:	2.22280

Publication Number	Title	Priority Date
US-2018244611-A1	Modulators of the Cystic Fibrosis Transmembrane Conductance Regulator Protein and Methods of Use	20170224
WO-2018154519-A1	Modulators of the cystic fibrosis transmembrane conductance regulator protein and methods of use	20170224
EP-2762134-A1	Composition for treatment of pathogens that are resistant to tetracyclines	20130204
EP-2950793-A1	Composition for treatment of pathogens that are resistant to tetracyclines	20130204
EP-2950793-B1	Composition for treatment of pathogens that are resistant to tetracyclines	20130204

PMID	Publication Date	Title	Journal
21765926	20110101	Extension of lifespan in C. elegans by naphthoquinones that act through stress hormesis mechanisms	PloS one

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Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.094294304
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.094294304
Rotatable Bond Count:	2
Topological Polar Surface Area:	35.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2