Amezinijum metilsulfat

Amezinijum metilsulfat
Klinički podaci

Drugs.com	metilsulfate.html Monografija
Identifikatori
CAS broj	30578-37-1^Y
ATC kod	C01CA25 (WHO)
PubChem	CID 71926
ChemSpider	64937^Y
UNII	03NR868ICX^Y
KEGG	D01304^Y
Hemijski podaci
Formula	C₁₂H₁₅N₃O₅S
Molarna masa	313,330
SMILES COC1=CC(=N)C=NN1c2ccccc2.COS(=O)(=O)O
InChI InChI=1S/C11H11N3O.CH4O4S/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10;1-5-6(2,3)4/h2-8,12H,1H3;1H3,(H,2,3,4)^Y Key:ZEASXVYVFFXULL-UHFFFAOYSA-N^Y

Amezinijum metilsulfat je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 313,330 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	2
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	1,7
Rastvorljivost^[2] (logS, log(mol/L))	-2,7
Polarna površina^[3] (PSA, Å²)	120,7

^ 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.
^ 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.
^ 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.

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.