CAS 13019-37-9 | 2H-Pyran-2-one, tetrahydro-3-phenyl- | CAS Number 13019-37-9

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13019-37-9 | 2H-Pyran-2-one, tetrahydro-3-phenyl-

CAS No: 13019-37-9 Catalog No: AG000U47 MDL No:

Product Description

Catalog Number:

AG000U47

Chemical Name:

2H-Pyran-2-one, tetrahydro-3-phenyl-

CAS Number:

13019-37-9

Molecular Formula:

C11H12O2

Molecular Weight:

176.2118

IUPAC Name:

3-phenyloxan-2-one

InChI:

InChI=1S/C11H12O2/c12-11-10(7-4-8-13-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

InChI Key:

APIRTAHEBTZNSZ-UHFFFAOYSA-N

SMILES:

O=C1OCCCC1c1ccccc1

Properties

Complexity:

183

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

176.084g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

176.215g/mol

Monoisotopic Mass:

176.084g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
Dopamine/serotonin receptor ligands. 10: SAR Studies on azecine-type dopamine receptor ligands by functional screening at human cloned D1, D2L, and D5 receptors with a microplate reader based calcium assay lead to a novel potent D1/D5 selective antagonist.	Journal of medicinal chemistry 20060126