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Basic Information
CAS No.: 20846-91-7
Name: TRISODIUM ETHYLENEDIAMINE DISUCCINATE
Article Data: 6
Molecular Structure:
Molecular Structure of 20846-91-7 (TRISODIUM ETHYLENEDIAMINE DISUCCINATE)
Formula: C10H16N2O8
Molecular Weight: 292.246
Synonyms: Asparticacid, N,N'-ethylenedi- (7CI);Aspartic acid, N,N'-ethylenedi-, L,L- (8CI);(S,S)-Ethylenediamine-N,N'-disuccinic acid;(S,S)-Ethylenediaminedisuccinicacid;(S,S)-Ethylenediaminedisuccinic acid;(S,S')-Ethylenediamine-N,N'-disuccinic acid;EDSS;L-Ethylenediaminedisuccinicacid;N,N'-1,2-Ethanediylbis[L-aspartic acid];N,N'-Bis(1,2-dicarboxyethyl)ethylenediamine;N,N'-Ethylenediaminedisuccinicacid;N,N'-Ethylenediaspartic acid;[S,S]-EDDS;N,N'-Ethylenedi-L-aspartic acid;
Density: 1.534 g/cm3
Melting Point: 220-222 °C
Boiling Point: 516.68 °C at 760 mmHg
Flash Point: 266.279 °C
Solubility: 150mg/L at 20℃
PSA: 173.26000
LogP: -1.19680
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  • L-Aspartic acid,N,N'-1,2-ethanediylbis- CAS NO.20846-91-7

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Specification

The L-Aspartic acid,N,N'-1,2-ethanediylbis-, with CAS registry number 20846-91-7, has the systematic name of 2,2'-(ethane-1,2-diyldiimino)dibutanedioic acid (non-preferred name). Besides this, it is also called Trisodium ethylenediamine disuccinate. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C10H16N2O8.

Physical properties of L-Aspartic acid,N,N'-1,2-ethanediylbis-: (1)ACD/LogP: -0.14; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.91; (4)ACD/LogD (pH 7.4): -5.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 111.68 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 61.74 cm3; (15)Molar Volume: 190.4 cm3; (16)Polarizability: 24.47×10-24cm3; (17)Surface Tension: 78.9 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 266.3 °C; (20)Enthalpy of Vaporization: 86.32 kJ/mol; (21)Boiling Point: 516.7 °C at 760 mmHg; (22)Vapour Pressure: 4.58E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by ethane-1,2-diamine and maleic acid anhydride. The reaction will need reagent 50% NaOH and solvent H2O. The reaction time is 48 hour(s) with reaction temperature of 75 - 85 ℃. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(NCCNC(C(=O)O)CC(=O)O)C(=O)O
(2)InChI: InChI=1/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
(3)InChIKey: VKZRWSNIWNFCIQ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
(5)Std. InChIKey: VKZRWSNIWNFCIQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intravenous > 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 37, Pg. 426, 1984.