4-Phenyl-3,4-dihydronaphthalen-1(2H)-one - CAS 14578-68-8
Catalog: |
BB058294 |
Product Name: |
4-Phenyl-3,4-dihydronaphthalen-1(2H)-one |
CAS: |
14578-68-8 |
Synonyms: |
3,4-Dihydro-4-phenyl-1(2H)-naphthalenone; (±)-4-Phenyl-1-tetralone;1,2,3,4-Tetrahydro-4-phenylnaphthalen-1-one;4-Phenyl-1-tetralone; 4-Phenyl-α-tetralone; 4-Phenyltetralone |
IUPAC Name: | 4-phenyl-3,4-dihydro-2H-naphthalen-1-one |
Description: | 4-Phenyl-3,4-dihydronaphthalen-1(2H)-one is an intermediate for the synthesis of rac-cis-3,4-Deschlorosertraline (D289840), which is a derivative of the antidepressant compound Sertraline (S280000). It has also been studied for effects on uptake of norephinephrine. |
Molecular Weight: | 222.28 |
Molecular Formula: | C16H14O |
Canonical SMILES: | C1CC(=O)C2=CC=CC=C2C1C3=CC=CC=C3 |
InChI: | InChI=1S/C16H14O/c17-16-11-10-13(12-6-2-1-3-7-12)14-8-4-5-9-15(14)16/h1-9,13H,10-11H2 |
InChI Key: | YQUCNHUJKOVKNR-UHFFFAOYSA-N |
Solubility: | Dichloromethane |
Appearance: | Brownish Solid |
References: | Sarges, R. et al. J. Pharmacol. Exp. Ther., 191, 393 (1974). |
Complexity: | 277 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.104465066 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.104465066 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 17.1Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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