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1,3-Benzodioksolil-N-metilbutanamin

Izvor: Wikipedija
(Preusmjereno sa straniceMetilbenzodioksolilbutanamin)
1,3-Benzodioksolil-N-metilbutanamin
Klinički podaci
AHFS/Drugs.comMonografija
Identifikatori
CAS broj103818-46-8
ATC kodnije dodeljen
PubChem[1][2]124844
ChemSpider[3]111153
Hemijski podaci
FormulaC12H17NO2 
Mol. masa207,269
SMILESeMolekuli &PubHem
InChI
InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3
Key: USWVWJSAJAEEHQ-UHFFFAOYSA-N DaY
SinonimiMethylbenzodioxolylbutanamine;N-Methyl-1,3-benzodioxolylbutanamine; MBDB; 3,4-Methylenedioxy-N-methyl-butanphenamine; MDMB
Fizički podaci
Tačka topljenja156 °C (313 °F)
Farmakoinformacioni podaci
Trudnoća?
Pravni status

1,3-Benzodioksolil-N-metilbutanamin jeorgansko jedinjenje, koje sadrži 12atomaugljenika i imamolekulsku masu od 207,269Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika3
Broj donora vodonika1
Broj rotacionih veza4
Particioni koeficijent[4] (ALogP)2,4
Rastvorljivost[5] (logS, log(mol/L))-2,7
Polarna površina[6] (PSA,Å2)30,5

Reference

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  1. Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. 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
  4. 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. 
  5. 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. 
  6. 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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Vanjske veze

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Portal Medicina
Portal Hemija
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