Betanin

Identifikacija

CAS registarski broj

7659-95-2^Y

ChemSpider^[1]

21106496^Y

Jmol-3D slike

Slika 1

SMILES

OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(\C=C\C4=CC(=NC(C4)C(=O)O)C(=O)O)c3cc2O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12?,14-,17+,18+,19-,20+,24+/m0/s1^Y
Kod: CTMLKIKAUFEMLE-BOKBUZBTSA-N^Y

InChI=InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12?,14-,17+,18+,19-,20+,24+/m0/s1

Svojstva

Molekulska formula

C₂₄H₂₆N₂O₁₃

Molarna masa

550.47 g mol⁻¹

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

Infobox references

Betanin je organsko jedinjenje, koje sadrži 24 atoma ugljenika i ima molekulsku masu od 550,469 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	15
Broj donora vodonika	8
Broj rotacionih veza	8
Particioni koeficijent^[2] (ALogP)	-0,8
Rastvorljivost^[3] (logS, log(mol/L))	-3,0
Polarna površina^[4] (PSA, Å²)	247,1

Reference

↑ 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
↑ 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.
↑ 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.
↑ 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

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