Hlorotrianisen : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Hlorotrianisen

Hlorotrianisen
Klinički podaci

Prodajno ime	Anisene, Chlorotrisin, Clorestrolo, Clorotrisin
Drugs.com	Monografija
Način primene	Oralno
Identifikatori
CAS broj	569-57-3^Y
ATC kod	G03CA06 (WHO)
PubChem	CID 11289
DrugBank	DB00269^Y
ChemSpider	10815^Y
ChEBI	CHEBI:3641^Y
ChEMBL	CHEMBL1200761^Y
Hemijski podaci
Formula	C₂₃H₂₁ClO₃
Molarna masa	380,864
SMILES COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
InChI InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3^Y Key:BFPSDSIWYFKGBC-UHFFFAOYSA-N^Y

Fizički podaci
Tačka topljenja	115 °C (239 °F)

Hlorotrianisen je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 380,864 Da.^[1]^[2]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[3] (ALogP)	5,6
Rastvorljivost^[4] (logS, log(mol/L))	-7,7
Polarna površina^[5] (PSA, Å²)	27,7

^ 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.
^ 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.
^ 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.