Kalcijum diglutamat

Kalcijum diglutamat
Identifikacija
CAS registarski broj	5996-22-5^Y
ChemSpider[1]	21172248^Y
Jmol-3D slike	Slika 1
SMILES [CaH2].NC(CCC(=O)[O-])C(=O)[O-].NC(CCC(=O)[O-])C(=O)[O-]
InChI InChI=1S/2C5H9NO4.Ca.2H/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;;/p-4^Y Kod: ZKUDDWCZGPUNQH-UHFFFAOYSA-J^Y InChI=1/2C5H9NO4.Ca.2H/c2*6-3(5(9)10)1-2-4(7)8;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;;/p-4/t2*3-;;;/m00.../s1/r2C5H9NO4.CaH2/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);1H2/p-4/t2*3-;/m00./s1
Svojstva
Molekulska formula	C10H16CaN2O8
Molarna masa	332.32 g mol^−1
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
Infobox references

Kalcijum diglutamat je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 332,321 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	10
Broj donora vodonika	2
Broj rotacionih veza	8
Particioni koeficijent[2] (ALogP)	-6,4
Rastvorljivost[3] (logS, log(mol/L))	-1,9
Polarna površina[4] (PSA, Å^2)	212,6

Reference

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. 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. 
3. 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. 
4. 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. 

Spoljašnje veze

Portal Hemija

• Calcium diglutamate