Kofein citrat : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Kofein citrat

Kofein citrat
Klinički podaci

Drugs.com	citrate.html Monografija
Identifikatori
CAS broj	69-22-7^Y
ATC kod	None
PubChem	CID 6241
ChemSpider	6005^Y
Hemijski podaci
Formula	C₁₄H₁₈N₄O₉
Molarna masa	386,314
SMILES CN1C(=O)N(C)c2ncn(C)c2C1=O.OC(=O)CC(O)(CC(=O)O)C(=O)O
InChI InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)^Y Key:RCQXSQPPHJPGOF-UHFFFAOYSA-N^Y

Kofein citrat je organsko jedinjenje, koje sadrži 14 atoma ugljenika i ima molekulsku masu od 386,314 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	10
Broj donora vodonika	4
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	-1,4
Rastvorljivost^[2] (logS, log(mol/L))	-2,3
Polarna površina^[3] (PSA, Å²)	190,6

^ 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.