disodium 2-[(carboxylatomethyl)(2-{3,10,13-trioxo-2,11,12-trioxa-5,8-diaza-1-ferrabicyclo[6.3.3]tetradecan-5-yl}ethyl)amino]acetate hydrate

• ChemBase ID: 149014
• Molecular Formular: C14H20FeN3Na2O11
• Molecular Mass: 508.14664
• Monoisotopic Mass: 508.02425954
• SMILES: C1CN(CC(=O)O[Fe]2OC(=O)CN1CC(=O)O2)CCN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN1CCN2CC(=O)O[Fe](OC(=O)C1)OC(=O)C2.O.[Na+].[Na+]
• InChI: InChI=1S/C14H23N3O10.Fe.2Na.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;+3;2*+1;/p-5
• InChIKey: QPJPBTBEMHBPHZ-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(carboxylatomethyl)(2-{3,10,13-trioxo-2,11,12-trioxa-5,8-diaza-1-ferrabicyclo[6.3.3]tetradecan-5-yl}ethyl)amino]acetate hydrate
• IUPAC Traditional name: disodium 2-[(carboxylatomethyl)(2-{3,10,13-trioxo-2,11,12-trioxa-5,8-diaza-1-ferrabicyclo[6.3.3]tetradecan-5-yl}ethyl)amino]acetate hydrate
• Synonyms: Disodium iron(III) pentetate; Diethylenetriaminepentaacetic acid iron(III) disodium salt hydrate; 二乙三胺五乙酸铁钠; 二亚乙基三胺五乙酸 铁(III) 二钠盐 水合物

Database IDs

• EC Number: 243-136-8
• PubChem SID: 162243183; 24856590
• PubChem CID: 71311377

CALCULATED PROPERTIES

• Acid pKa: -0.3910185
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -6.775054
• LogD (pH = 7.4): -8.305437
• Log P: -5.134758
• Molar Refractivity: 105.3407 cm^3
• Polarizability: 36.74856 Å^3
• Polar Surface Area: 168.88 Å^2
• Rotatable Bonds: 7
• 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: 98%
• Empirical Formula (Hill Notation): C14H18FeN3Na2O10 · xH2O

DETAILS

Sigma Aldrich - 274593

Packaging
25 g in poly bottle