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67-43-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:103356 http://www.chembase.cn/molecule-103356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
67-43-6
EC Number
200-652-8
MDL Number
MFCD00004289
Beilstein Number
1810219
Merck Index
147125
PubChem SID
162090699
24859224
24278381
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

CALCULATED PROPERTIES

JChem
Acid pKa 0.093708016  H Acceptors 13 
H Donor LogD (pH = 5.5) -12.340177 
LogD (pH = 7.4) -17.896065  Log P -6.3702765 
Molar Refractivity 86.4493 cm3 Polarizability 34.15447 Å3
Polar Surface Area 196.22 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
<0.5 g/100 mL in water expand Show data source
Apperance
White crystalline solid expand Show data source
Melting Point
~220 °C (dec.) expand Show data source
219-220 °C(lit.) expand Show data source
220°C expand Show data source
ca 220°C dec. expand Show data source
Boiling Point
decomposes at a higher temp. expand Show data source
Flash Point
200 °C expand Show data source
392 °F expand Show data source
Does not burn expand Show data source
Density
1.56 expand Show data source
1.770 g/ml expand Show data source
pKa
~1.80 (20°C) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
MB8205000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36-51/53 expand Show data source
63-20-36 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36-61 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319-H332-H361d expand Show data source
H319-H332-H361f expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P281-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
~90% expand Show data source
≥98% (titration) expand Show data source
≥98.0% (KT) expand Show data source
≥99% (titration) expand Show data source
≥99.0% expand Show data source
≥99.0% (KT) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
for complexometry expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.05% (as SO4) expand Show data source
Impurities
≤0.001% heavy metals (as Pb) expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤10 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤500 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤1000 mg/kg expand Show data source
sulfate (SO42-): ≤200 mg/kg expand Show data source
Loss on Drying
≤0.1% loss on drying, 105 °C, 2 h expand Show data source
≤0.1% loss on drying, 20 °C (HV) expand Show data source
≤0.1% loss on drying, 20°C, HV expand Show data source
Quality Level
PREMIUM expand Show data source
Linear Formula
[(HOOCCH2)2NCH2CH2]2NCH2COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207981 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02151478 external link
White powder
Purity: ~90%
Chelating agent
Sigma Aldrich - 285560 external link
Application
Heavy metal chelating agent
Sigma Aldrich - D93902 external link
Packaging
500 g in poly bottle
Sigma Aldrich - D1133 external link
包装
1 kg in poly bottle
5, 250, 500 g in poly bottle
Sigma Aldrich - 32318 external link
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 external link
General description
Visit our Titration Center to learn more.
Sigma Aldrich - 32319 external link
General description
Visit our Titration Center to learn more.
Other Notes
Complexing agent for the chelation of iron in solution1
Sigma Aldrich - D6518 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
5, 10, 50, 100 g in glass bottle
Preparation Note
纯化

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pribil, R., et al., Chemist-Analyst, 56: 23 (1967).
  • • Chelating agent.
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PATENTS

PATENTS

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INTERNET

INTERNET

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