pentasodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate

• ChemBase ID: 108330
• Molecular Formular: C14H18N3Na5O10
• Molecular Mass: 503.25567
• Monoisotopic Mass: 503.0480652
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H23N3O10.5Na/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);;;;;/q;5*+1/p-5
• InChIKey: LQPLDXQVILYOOL-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium 2-[bis({2-[bis(carboxylatomethyl)amino]ethyl})amino]acetate
• IUPAC Traditional name: pentapotassium dtpa; pentasodium dtpa
• Synonyms: DIETHYLENETRIAMINE PENTAACETIC ACID SODIUM SALT 40% SOLUTION; DTPA Na5; Diethylenetriamine-pentaacetic acid pentasodium salt solution; 二乙烯三胺五乙酸 五钠盐 溶液

Database IDs

• CAS Number: 140-01-2
• EC Number: 205-391-3
• MDL Number: MFCD00051016
• PubChem SID: 162089291; 24850823
• PubChem CID: 8779

CALCULATED PROPERTIES

• Acid pKa: 0.093708016
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -12.340177
• LogD (pH = 7.4): -17.896065
• Log P: -6.3702765
• Molar Refractivity: 140.6348 cm^3
• Polarizability: 33.565723 Å^3
• Polar Surface Area: 210.37 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.22 g/ml

Safety Information

• German water hazard class: 2

Product Information

• Concentration: ~40% in H2O
• Grade: purum
• Linear Formula: [(NaOOCCH2)2NCH2CH2]2NCH2COONa · aq