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412334-17-9 molecular structure
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2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-(hydrazinecarbonyl)ethyl](carboxymethyl)amino}acetic acid

ChemBase ID: 176306
Molecular Formular: C15H25N5O11
Molecular Mass: 451.3859
Monoisotopic Mass: 451.15505665
SMILES and InChIs

SMILES:
N(C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NN)(CC(=O)O)CC(=O)O
Canonical SMILES:
NNC(=O)C(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C15H25N5O11/c16-17-15(31)9(20(7-13(27)28)8-14(29)30)3-18(4-10(21)22)1-2-19(5-11(23)24)6-12(25)26/h9H,1-8,16H2,(H,17,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey:
HSPKXSAOKRDPGW-UHFFFAOYSA-N

Cite this record

CBID:176306 http://www.chembase.cn/molecule-176306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-(hydrazinecarbonyl)ethyl](carboxymethyl)amino}acetic acid
IUPAC Traditional name
{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)-1-(hydrazinecarbonyl)ethyl](carboxymethyl)amino}acetic acid
Synonyms
3-[[2-[Bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]-N,N-bis(carboxymethyl)-alanine 2-Hydrazide
N4,Nα,Nα,Nε,Nε-[Pentakis(carboxymethyl)]-N4-(carboxymethyl)-2,6-diamino-4-azahexanoic Hydrazide
CAS Number
412334-17-9
PubChem SID
164232216
PubChem CID
12042849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P271000 external link Add to cart
PubChem 12042849 external link
Data Source Data ID Price
TRC
P271000 external link Add to cart Please log in.
Data Source Data ID
PubChem 12042849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8887962  H Acceptors 15 
H Donor LogD (pH = 5.5) -13.3533745 
LogD (pH = 7.4) -19.545961  Log P -7.390818 
Molar Refractivity 98.5855 cm3 Polarizability 38.746895 Å3
Polar Surface Area 251.34 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P271000 external link
A new derivative of diethylenetriaminepentaacetic acid (DTPA) which has been in extensive use as bifunctional chelating agent in the development of radiopharmaceuticals and contrast agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kohler, G., et al.: Nature, 256, 495 (1975)
  • • Khaw, B., et al.: J. Nucl. Med., 34, 2264 (1975)
  • • Lewis, J., et al.: Nucl. Med. Biol., 26, 267 (1975)
  • • Hughes, O., et al.: J. Clin. Oncol., 18, 363 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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