IR3535

IR3535
Identifikacija

CAS broj	52304-36-6^Y
3D model (Jmol)	interaktivna slika
ChemSpider	94028^Y
ECHA InfoCard	100.052.560
PubChem^[1]^[2] C ID	104150

SMILES CCCCN(CCC(=O)OCC)C(=O)C
Svojstva
Hemijska formula	C₁₁H₂₁NO₃
Molarna masa	215,289
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

IR3535 je organsko jedinjenje, koje sadrži 11 atoma ugljenika i ima molekulsku masu od 215,289 Da.

IR3535 je registrirani trgovački znak tvrtke Merck KGaA, Darmstadt, Njemačka.^[3]^[4]

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	8
Particioni koeficijent^[5] (ALogP)	1,2
Rastvorljivost^[6] (logS, log(mol/L))	-1,9
Polarna površina^[7] (PSA, Å²)	46,6

^ 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. PMID 20970519. doi:10.1016/j.drudis.2010.10.003. уреди
^ 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.
^ „WIPO Madrid Monitor”. www.wipo.int (на језику: енглески). Приступљено 2018-09-17.
^ „IR3535”. www.merckgroup.com. Приступљено 2018-09-17.
^ 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.

Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882.