2,3-Dimetoksi-4,5-metilendioksiamfetamin

2,3-Dimetoksi-4,5-metilendioksiamfetamin
Identifikacija
CAS registarski broj 15183-26-3 DaY
ChemSpider[1] 21106292 DaY
ChEMBL[2] CHEMBL424156 DaY
Jmol-3D slike Slika 1
Svojstva
Molekulska formula C12H17NO4
Molarna masa 239.27 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

2,3-Dimetoksi-4,5-metilendioksiamfetamin je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 239,268 Da.

Osobine

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Osobina Vrednost
Broj akceptora vodonika 5
Broj donora vodonika 1
Broj rotacionih veza 4
Particioni koeficijent[3] (ALogP) 1,4
Rastvorljivost[4] (logS, log(mol/L)) -1,9
Polarna površina[5] (PSA, Å2) 62,9

Reference

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  1. Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  2. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”. Nucleic Acids Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594.  edit
  3. Ghose, A.K., Viswanadhan V.N., and 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. 
  4. 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. DOI:10.1021/ci000392t. PMID 11749573. 
  5. 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. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

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Spoljašnje veze

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