4-Metiletkatinon

4-Metiletkatinon
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	1225617-18-4
ATC kod	none
Sinonimi	4-methyl-N-ethylcathinone; 2-ethylamino-1-p-tolylpropan-1-one
Hemijski podaci
Formula	C12H17NO
Molarna masa	191,269
	SMILES CCNC(C)C(=O)c1ccc(C)cc1; ;
	InChI InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3 ; Key:ZOXZWYWOECCBSH-UHFFFAOYSA-N ;

4-Metiletkatinon je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 191,269 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,4
Rastvorljivost^[2] (logS, log(mol/L))	-3,2
Polarna površina^[3] (PSA, Å²)	29,1

^ Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”. The Journal of Physical Chemistry A. 102 (21): 3762—3772. Bibcode:1998JPCA..102.3762G. doi:10.1021/jp980230o.
^ Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Journal of Chemical Information and Computer Sciences. 41 (6): 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl, Peter; Rohde, Bernhard; Selzer, Paul (2000). „Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties”. Journal of Medicinal Chemistry. 43 (20): 3714—3717. PMID 11020286. doi:10.1021/jm000942e.