Butalital : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Butalital

Butalital
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	510-90-7^Y
ATC kod	None
PubChem	CID 3032320
ChemSpider	2297324^Y
Hemijski podaci
Formula	C₁₁H₁₅N₂NaO₂S
Molarna masa	262,304
SMILES [Na+].CC(C)CC1(CC=C)C(=NC(=S)N=C1[O-])O
InChI InChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1^Y Key:APSWQQYXFMUODF-UHFFFAOYSA-M^Y

Butalital je organsko jedinjenje, koje sadrži 11 atoma ugljenika i ima molekulsku masu od 262,304 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	3,1
Rastvorljivost^[2] (logS, log(mol/L))	-4,2
Polarna površina^[3] (PSA, Å²)	164,8

^ 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.