Dihloropan

Dihloropan
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	146725-34-0^Y
ATC kod	none
PubChem	CID 127024
Hemijski podaci
Formula	C₁₅H₁₇Cl₂NO₂
Molarna masa	314,207
SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(Cl)c(Cl)c3)N2
InChI InChI=1S/C15H17Cl2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1^Y Key:JFUNLJPTPCQLIR-PJQZNRQZSA-N^Y

Dihloropan je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 314,207 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	3,4
Rastvorljivost^[2] (logS, log(mol/L))	-4,8
Polarna površina^[3] (PSA, Å²)	38,3

^ 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.