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26239-55-4 molecular structure
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2-[(carbamoylmethyl)(carboxymethyl)amino]acetic acid

ChemBase ID: 2523
Molecular Formular: C6H10N2O5
Molecular Mass: 190.154
Monoisotopic Mass: 190.05897143
SMILES and InChIs

SMILES:
NC(=O)CN(CC(=O)O)CC(=O)O
Canonical SMILES:
NC(=O)CN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
InChIKey:
QZTKDVCDBIDYMD-UHFFFAOYSA-N

Cite this record

CBID:2523 http://www.chembase.cn/molecule-2523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carbamoylmethyl)(carboxymethyl)amino]acetic acid
IUPAC Traditional name
[(carbamoylmethyl)(carboxymethyl)amino]acetic acid
Synonyms
2,2'-[(2-Amino-2-oxoethyl)imino]diacetic acid
ADA
N-(2-Acetamido)iminodiacetic acid
N-(Carbamoylmethyl)iminodiacetic acid
N-(2-ACETAMIDO)-2-IMINODIACETIC ACID
N-(2-Acetamido)Iminodiacetic Acid
ADA
N-(2-乙酰氨基)-亚氨基二乙酸
N-(氨基甲酰甲基)亚氨基二乙酸
乙酰氨基亚胺乙酸
N-(2-乙酰氨基)亚氨基二乙酸
CAS Number
26239-55-4
EC Number
247-530-0
MDL Number
MFCD00008031
Beilstein Number
1787181
Merck Index
14147
PubChem SID
24845005
160965973
24845006
24891404
24891315
46505907
PubChem CID
117765

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.308566  H Acceptors
H Donor LogD (pH = 5.5) -6.135132 
LogD (pH = 7.4) -8.659291  Log P -3.8947408 
Molar Refractivity 40.0641 cm3 Polarizability 15.854732 Å3
Polar Surface Area 120.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.6  LOG S -0.59 
Solubility (Water) 4.91e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 M NaOH: soluble0.05 M, clear, colorless expand Show data source
H2O: soluble0.05 M at 20 °C, clear, colorless expand Show data source
H2O: soluble0.05 M, clear, colorless expand Show data source
Melting Point
~200 °C (dec.) expand Show data source
219 °C (dec.)(lit.) expand Show data source
219°C expand Show data source
ca 218°C dec. expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.20 expand Show data source
λ: 280 nm Amax: 0.05 expand Show data source
pKa
6.6 (20°C) expand Show data source
6.6 (25°C) expand Show data source
pH
1.5-3.0 (25 °C, 0.01 M in H2O) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (titration) expand Show data source
≥98.0% (T) expand Show data source
≥99.0% (T) expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
≤0.5% expand Show data source
Impurities
≤0.005% Phosphorus (P) expand Show data source
≤0.1% Insoluble matter expand Show data source
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤5 mg/kg expand Show data source
Ca: ≤0.0005% expand Show data source
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: ≤0.0005% expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤0.0005% expand Show data source
Fe: ≤10 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤0.005% expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤0.0005% expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤2000 mg/kg expand Show data source
Na: ≤500 mg/kg expand Show data source
NH4+: ≤0.05% expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤0.001% expand Show data source
Pb: ≤5 mg/kg expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: ≤0.0005% expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
chloride (Cl-): ≤1000 mg/kg expand Show data source
chloride (Cl-): ≤2000 mg/kg expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Loss on Drying
≤0.5% loss on drying, 20 °C (HV) expand Show data source
Quality Level
ELITE expand Show data source
λ
0.05 M in H2O expand Show data source
Useful pH Range
6.0 - 7.2 expand Show data source
Product Line
BioUltra expand Show data source
BioXtra expand Show data source
Linear Formula
H2NCOCH2N(CH2CO2H)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150223 external link
Free Acid
Biological buffer:
pKa=6.6 at 25°C; pH range 6.0-7.2
DrugBank - DB02810 external link
Drug information: experimental
Sigma Aldrich - A8074 external link
Application
Biological buffer component with sodium hydroxide and sodium chloride (pH 5.67-7.57, useful pH range 6.4-7.4).1 Used to prepare immobilized pH gradients.2
Sigma Aldrich - A9883 external link
Application
Biological buffer component with sodium hydroxide and sodium chloride (pH 5.67-7.57, useful pH range 6.4-7.4).1 Used to prepare immobilized pH gradients.2
Sigma Aldrich - 00307 external link
Application
Biological buffer component with sodium hydroxide and sodium chloride (pH 5.67-7.57, useful pH range 6.4-7.4).1 Used to prepare immobilized pH gradients.2
ADA, or N-(2-Acetamido)iminodiacetic acid, can be used to study biological buffers and zwitterionic compounds. ADA has been used in a study to describe the application of scanning capacitively coupled contactless conductivity detection (SC(4)D) for the determination of pH dependant behaviour of two aminopolycarboxylates immobilised onto the surface of a monolithic capillary column.
Sigma Aldrich - 00308 external link
Application
Biological buffer component with sodium hydroxide and sodium chloride (pH 5.67-7.57, useful pH range 6.4-7.4).1 Used to prepare immobilized pH gradients.2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Biological buffer, pKa = 6.9 at 20o: Biochemistry, 5, 467 (1966).
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PATENTS

PATENTS

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INTERNET

INTERNET

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