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60239-18-1 molecular structure
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2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

ChemBase ID: 127187
Molecular Formular: C16H28N4O8
Molecular Mass: 404.41552
Monoisotopic Mass: 404.19071388
SMILES and InChIs

SMILES:
O=C(O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
InChI:
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey:
WDLRUFUQRNWCPK-UHFFFAOYSA-N

Cite this record

CBID:127187 http://www.chembase.cn/molecule-127187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid
IUPAC Traditional name
DOTA
Synonyms
DOTA
tetraxetan
DOTA (chelator)
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid Europium
Europium 1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic Acid
Eu-DOTA
NSC 681107-Eu
Eu-Tetraxetan
Europium DOTA
DOTA
1,4,7,10-四氮杂环十二烷-1,4,7,10-四乙酸
CAS Number
60239-18-1
MDL Number
MFCD00068657
Beilstein Number
1186987
PubChem SID
24888763
162221509
PubChem CID
121841
Wikipedia Title
DOTA_(chelator)

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.48408458  H Acceptors 12 
H Donor LogD (pH = 5.5) -10.49421 
LogD (pH = 7.4) -13.800123  Log P -7.6706104 
Molar Refractivity 96.4148 cm3 Polarizability 37.894363 Å3
Polar Surface Area 162.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White crystalline solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
S26, S36 expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
GHS Hazard statements
315, 319, 335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
261, 305+351+338 expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (CHN) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H28N4O8 · xH2O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 86734 external link
Packaging
50, 250 mg in poly bottle
Toronto Research Chemicals - E939000 external link
Bifunctional DOTA derivatives and their conjugation to peptides has become an established strategy for constructing target-specific metal containing agents including targeted MRI contrast agents and diagnostic and therapeutic radiopharmaceuticals.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lewis, M., et al.: Bioconjug. Chem., 9, 72 (1998)
  • • Chappell, L., et al.: Bioorg. Med. Chem., 7, 2313 (1998)
  • • Prantner, A., et al.: Mol. Imaging, 2, 333 (1998)
  • • Allen, M., et al.: Chem. Biol., 11, 301 (1998)
  • • Weiner, R., et al.: BioDrugs, 19, 145 (1998)
  • • B
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PATENTS

PATENTS

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INTERNET

INTERNET

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