CAS 2472-13-1 | 2(1H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy- | CAS Number 2472-13-1

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2472-13-1 | 2(1H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy-

CAS No: 2472-13-1 Catalog No: AG002P7O MDL No:MFCD00009687

Product Description

Catalog Number:

AG002P7O

Chemical Name:

2(1H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy-

CAS Number:

2472-13-1

Molecular Formula:

C12H14O3

Molecular Weight:

206.2378

MDL Number:

MFCD00009687

IUPAC Name:

6,7-dimethoxy-3,4-dihydro-1H-naphthalen-2-one

InChI:

InChI=1S/C12H14O3/c1-14-11-6-8-3-4-10(13)5-9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3

InChI Key:

KJPMWVKPVCVZNK-UHFFFAOYSA-N

SMILES:

COc1cc2CC(=O)CCc2cc1OC

Properties

Complexity:

239

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

206.094g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

206.241g/mol

Monoisotopic Mass:

206.094g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

35.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques.	European journal of medicinal chemistry 20090501
Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.	Journal of medicinal chemistry 20050127