2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid

• ChemBase ID: 103356
• Molecular Formular: C14H23N3O10
• Molecular Mass: 393.34652
• Monoisotopic Mass: 393.13834395
• SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H23N3O10/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)
• InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid
• IUPAC Traditional name: DTPA
• Synonyms: DETAPAC; Diethylenetriaminepentaacetic acid; DTPA; (Carboxymethylimino)bis(ethylenenitrilo)tetraacetic acid; Penta(carboxymethyl)diethylenetriamine; Pentetic acid; N,N-Bis(2-[bis(carboxymethyl)amino]ethyl)glycine; DIETHYLENETRIAMINE-N,N,N',N'',N''-PENTAACETIC ACID; DIETHYLENETRIAMINEPENTA ACETIC ACID; H₅dtpa; Diethylenetriaminepentaacetic acid; Pentetic acid; 二乙三胺五乙酸; 二乙三胺五醋酸; 二乙烯三胺五醋酸; 二亚乙基三胺五乙酸; 二乙烯三胺五乙酸; 二亚乙基三胺五乙酸

Database IDs

• CAS Number: 67-43-6
• EC Number: 200-652-8
• MDL Number: MFCD00004289
• Beilstein Number: 1810219
• Merck Index: 147125
• PubChem SID: 24859224; 24278381; 162090699; 24859222; 24893360
• PubChem CID: 3053
• CHEBI ID: 35739
• CHEMBL: 780
• Chemspider ID: 2945
• KEGG ID: D05422
• Unique Ingredient Identifier: 7A314HQM0I
• Wikipedia Title: Pentetic_acid

CALCULATED PROPERTIES

• Acid pKa: 0.093708016
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -12.340177
• LogD (pH = 7.4): -17.896065
• Log P: -6.3702765
• Molar Refractivity: 86.4493 cm^3
• Polarizability: 34.15447 Å^3
• Polar Surface Area: 196.22 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: <0.5 g/100 mL in water
• Apperance: White crystalline solid
• Melting Point: ~220 °C (dec.); 219-220 °C(lit.); 220°C; ca 220°C dec.
• Boiling Point: decomposes at a higher temp.
• Flash Point: 200 °C; 392 °F; Does not burn
• Density: 1.56; 1.770 g/ml
• pKa: ~1.80 (20°C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MB8205000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36-51/53; 63-20-36
• Safety Statements: 26-36/37; 26-36-61; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H332-H361d; H319-H332-H361f
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ~90%; ≥98% (titration); ≥98.0% (KT); ≥99% (titration); ≥99.0%; ≥99.0% (KT); 95+%; 97%; 98%; 98+%
• Grade: for complexometry; purum
• Ignition Residue: ≤0.05% (as SO4)
• Impurities: ≤0.001% heavy metals (as Pb)
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤10 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤1000 mg/kg; sulfate (SO42-): ≤200 mg/kg
• Loss on Drying: ≤0.1% loss on drying, 105 °C, 2 h; ≤0.1% loss on drying, 20 °C (HV); ≤0.1% loss on drying, 20°C, HV
• Quality Level: PREMIUM
• Linear Formula: [(HOOCCH2)2NCH2CH2]2NCH2COOH

DETAILS

MP Biomedicals - 05207981

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151478

White powder
Purity: ~90%
Chelating agent

Sigma Aldrich - 285560

Application
Heavy metal chelating agent

Sigma Aldrich - D93902

Packaging
500 g in poly bottle

Sigma Aldrich - D1133

包装
1 kg in poly bottle
5, 250, 500 g in poly bottle

Sigma Aldrich - 32318

General description
Visit our Titration Center to learn more.
Other Notes
Preparation of the complexes: Na2Fe(DTPA)], Na2(Cr(DTPA)) and H2[Gd(DTPA)], which have been found to function extremely well as water soluble paramagnetic relaxation reagents for 13C NMR spectroscopy1

Sigma Aldrich - 34589

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 32319

General description
Visit our Titration Center to learn more.
Other Notes
Complexing agent for the chelation of iron in solution1

Sigma Aldrich - D6518

Frequently Asked Questions
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包装
5, 10, 50, 100 g in glass bottle
Preparation Note
纯化

REFERENCES

• Pribil, R., et al., Chemist-Analyst, 56: 23 (1967).
• Chelating agent.