2CBCB-NBOMe

2CBCB-NBOMe

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	1354634-09-5^Y
ATC kod	None
ChemSpider	26234935^Y
Hemijski podaci
Formula	C19H22BrNO3
Molarna masa	392,287
SMILES COc1ccccc1CNC[C@@H]2Cc3c(OC)c(Br)cc(OC)c23
InChI InChI=1S/C19H22BrNO3/c1-22-16-7-5-4-6-12(16)10-21-11-13-8-14-18(13)17(23-2)9-15(20)19(14)24-3/h4-7,9,13,21H,8,10-11H2,1-3H3/t13-/m0/s1^Y Key:CLSBQRBXTFTLEX-ZDUSSCGKSA-N^Y

2CBCB-NBOMe je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 392,287 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent[1] (ALogP)	3,9
Rastvorljivost[2] (logS, log(mol/L))	-6,3
Polarna površina[3] (PSA, Å^2)	39,7

Reference

1. Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o. 
2. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t. 
3. Ertl P.; Rohde B.; Selzer P. (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”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e. 

Literatura

• Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803. 
• Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799. 

Spoljašnje veze

• 2CBCB-NBOMe