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125572-95-4 molecular structure
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2-{[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid hydrate

ChemBase ID: 130815
Molecular Formular: C14H24N2O9
Molecular Mass: 364.34836
Monoisotopic Mass: 364.14818036
SMILES and InChIs

SMILES:
C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
Canonical SMILES:
OC(=O)CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O.O
InChI:
InChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/m1./s1
InChIKey:
VASZYFIKPKYGNC-DHTOPLTISA-N

Cite this record

CBID:130815 http://www.chembase.cn/molecule-130815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid hydrate
IUPAC Traditional name
{[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic acid hydrate
Synonyms
1,2-Cyclohexanedinitrilotetraacetic acid
Chel™-CD
DCTA
trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid monohydrate
2,2',2'',2'''-(trans-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate
(1,2-环己基二腈)四乙酸
反式-1,2-环己二胺四乙酸 一水合物
CAS Number
125572-95-4
EC Number
236-308-9
MDL Number
MFCD00149243
Beilstein Number
3222748
PubChem SID
162225093
24859739
24859201
24859740
24893420
PubChem CID
2723844

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0010989  H Acceptors 10 
H Donor LogD (pH = 5.5) -8.755355 
LogD (pH = 7.4) -13.099518  Log P -4.1247034 
Molar Refractivity 78.429 cm3 Polarizability 31.216417 Å3
Polar Surface Area 155.68 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213-216 °C(lit.) 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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
≥98% (T) expand Show data source
≥98.0% (KT) expand Show data source
≥99% (titration) expand Show data source
≥99.0% (KT) expand Show data source
97.5-100.5% expand Show data source
98% expand Show data source
Grade
ACS reagent expand Show data source
for complexometry expand Show data source
puriss. p.a. expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
≤0.2% expand Show data source
≤0.3% (as SO4) 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: ≤0.005% expand Show data source
Fe: ≤10 mg/kg expand Show data source
heavy metals (as Pb): ≤0.001% expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 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-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤100 mg/kg expand Show data source
Empirical Formula (Hill Notation)
C14H22N2O8 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8928 external link
法律信息
Chel 商标 Ciba-Geigy AG
Sigma Aldrich - 32870 external link
Packaging
25, 100, 500 g in poly bottle
Legal Information
Chel is a trademark of Ciba-Geigy AG
Sigma Aldrich - D0922 external link
法律信息
Chel 商标 Ciba-Geigy AG
Sigma Aldrich - D1383 external link
包装
25, 100, 250 g in poly bottle
法律信息
Chel 商标 Ciba-Geigy AG
Sigma Aldrich - 32869 external link
Other Notes
Complexing agent; metal binding properties1
Legal Information
Chel is a trademark of Ciba-Geigy AG
Sigma Aldrich - 319945 external link
Application
Ligand1 used to prepare lanthanide shift reagents.2
Packaging
25, 100, 500 g in poly bottle
5 kg in poly bottle
Legal Information
Chel is a trademark of Ciba-Geigy AG

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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