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869-52-3 molecular structure
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3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid

ChemBase ID: 103571
Molecular Formular: C18H30N4O12
Molecular Mass: 494.4504
Monoisotopic Mass: 494.18602242
SMILES and InChIs

SMILES:
OC(=O)CN(CCN(CCN(CC(=O)O)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)CCN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey:
RAEOEMDZDMCHJA-UHFFFAOYSA-N

Cite this record

CBID:103571 http://www.chembase.cn/molecule-103571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid
IUPAC Traditional name
3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid
Synonyms
Triethylenetetramine-N,N,N′,N′′,N′′′,N′′′-hexaacetic acid
Triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid
TTHA
TRIETHYLENETETRAMINE-N,N,N',N'',N''',N'''-HEXAACETIC ACID
三亚乙基四胺-N,N,N′,N′′,N′′′,N′′′-六乙酸
三亚乙基四胺-N,N,N',N'',N''',N'''-六乙酸
CAS Number
869-52-3
EC Number
212-790-6
MDL Number
MFCD00004290
Beilstein Number
1811090
PubChem SID
162102846
24900464
PubChem CID
70088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.86717564  H Acceptors 16 
H Donor LogD (pH = 5.5) -14.069578 
LogD (pH = 7.4) -21.567343  Log P -7.688529 
Molar Refractivity 110.553 cm3 Polarizability 43.6201 Å3
Polar Surface Area 236.76 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
232-233 °C(lit.) expand Show data source
232-233°C expand Show data source
Storage Condition
Room Temperature (15-30°C) 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
≥98.0% (T) 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
Ignition Residue
≤0.1% expand Show data source
Linear Formula
[-CH2N(CH2CO2H)CH2CH2N(CH2CO2H)2]2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152165 external link
White crystalline powder
Effective chelating agent that forms 1:1 and 1:2 ligand-to-metal chelates.
Sigma Aldrich - T7633 external link
包装
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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