Dipirocetil

Dipirocetil
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	486-79-3^Y
ATC kod	N02BA09 (WHO)
PubChem	CID 68093
ChemSpider	61404^Y
Sinonimi	2,3-Bis(acetyloxy)benzoic acid; o-Pyrocatechuic acid diacetate; Diacetylpyrocatechol-3-carboxylic acid
Hemijski podaci
Formula	C₁₁H₁₀O₆
Molarna masa	238,194
SMILES CC(=O)Oc1cccc(C(=O)O)c1OC(=O)C
InChI InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)^Y Key:NYIZXMGNIUSNKL-UHFFFAOYSA-N^Y

Fizički podaci
Tačka topljenja	148 °C (298 °F)
Rastvorljivost u vodi	Insoluble mg/mL (20 °C)

Dipirocetil je organsko jedinjenje, koje sadrži 11 atoma ugljenika i ima molekulsku masu od 238,194 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	1,0
Rastvorljivost^[2] (logS, log(mol/L))	-2,3
Polarna površina^[3] (PSA, Å²)	89,9

^ 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.