Hloralodol

Hloralodol
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	3563-58-4^Y
ATC kod	N05CC02 (WHO)
PubChem	CID 19094
DrugBank	DB01534^Y
ChemSpider	18027^Y
Hemijski podaci
Formula	C₈H₁₅Cl₃O₃
Molarna masa	265,562
SMILES CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
InChI InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3^Y Key:QVFWZNCVPCJQOP-UHFFFAOYSA-N^Y

Fizički podaci
Tačka topljenja	103 °C (217 °F)
Tačka ključanja	3.047 °C (5.517 °F)

Hloralodol je organsko jedinjenje, koje sadrži 8 atoma ugljenika i ima molekulsku masu od 265,562 Da.^[1]^[2]^[3]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	2
Broj rotacionih veza	5
Particioni koeficijent^[4] (ALogP)	1,8
Rastvorljivost^[5] (logS, log(mol/L))	-3,5
Polarna površina^[6] (PSA, Å²)	49,7

Reference

^ Condouris, George A., and Desmond D. Bonnycastle. A pharmacological investigation of the hypnotic action of a new derivative of chloral hydrate, chlorhexadol. The American Journal of the Medical Sciences 242.5 (1961): 574-578.
^ Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035—41. PMC 3013709 . PMID 21059682. doi:10.1093/nar/gkq1126. уреди
^ David S. Wishart; Craig Knox; An Chi Guo; Dean Cheng; Savita Shrivastava; Dan Tzur; Bijaya Gautam; Murtaza Hassanali (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research. 36 (Database issue): D901—6. PMC 2238889 . PMID 18048412. doi:10.1093/nar/gkm958. уреди
^ 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. уреди
^ 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. уреди

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.