trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}[2-(4,8-dioxo-1,3-dioxa-6-aza-2-calcacyclooctan-6-yl)ethyl]amino)acetate hydrate

• ChemBase ID: 152156
• Molecular Formular: C14H20CaN3Na3O11
• Molecular Mass: 515.36941
• Monoisotopic Mass: 515.0416823
• SMILES: C1C(=O)O[Ca]OC(=O)CN1CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CCN1CC(=O)O[Ca]OC(=O)C1)CCN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H23N3O10.Ca.3Na.H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;1H2/q;+2;3*+1;/p-5
• InChIKey: AWBWYUNJDQLQGT-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}[2-(4,8-dioxo-1,3-dioxa-6-aza-2-calcacyclooctan-6-yl)ethyl]amino)acetate hydrate
• IUPAC Traditional name: trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}[2-(4,8-dioxo-1,3-dioxa-6-aza-2-calcacyclooctan-6-yl)ethyl]amino)acetate hydrate
• Synonyms: Calcium-trisodium diethylenetriamine-pentaacetate hydrate; Diethylenetriamine-pentaacetic acid calcium trisodium salt hydrate; 二乙三胺五乙酸钙三钠盐 水合物; 二乙烯三胺五乙酸 钙三钠盐 水合物

Database IDs

• CAS Number: 207226-35-5
• MDL Number: MFCD00150947
• Beilstein Number: 8182304
• PubChem SID: 24859232; 162246301
• PubChem CID: 16212023

CALCULATED PROPERTIES

• Acid pKa: 0.96818393
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -8.831267
• LogD (pH = 7.4): -12.163905
• Log P: -5.9488883
• Molar Refractivity: 117.1054 cm^3
• Polarizability: 36.277683 Å^3
• Polar Surface Area: 182.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (dried material, KT)
• Impurities: ~10% water
• Empirical Formula (Hill Notation): C14H18CaN3Na3O10 · xH2O

DETAILS

Sigma Aldrich - 32325

Packaging
100 g in poly bottle