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1099-02-1 molecular structure
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2-({4-[bis(carboxymethyl)amino]phenyl}(carboxymethyl)amino)acetic acid

ChemBase ID: 301994
Molecular Formular: C14H16N2O8
Molecular Mass: 340.28544
Monoisotopic Mass: 340.09066548
SMILES and InChIs

SMILES:
c1cc(ccc1N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN(c1ccc(cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChI:
InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey:
IDQJPXPEIIEMQI-UHFFFAOYSA-N

Cite this record

CBID:301994 http://www.chembase.cn/molecule-301994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-[bis(carboxymethyl)amino]phenyl}(carboxymethyl)amino)acetic acid
IUPAC Traditional name
({4-[bis(carboxymethyl)amino]phenyl}(carboxymethyl)amino)acetic acid
Synonyms
N,N,N',N'-1,4-Phenylenediaminetetraacetic acid
N,N,N',N'-1,4-苯二胺四乙酸
CAS Number
1099-02-1
MDL Number
MFCD00051477
Beilstein Number
2823470

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L05604 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 10  Lipinski's Rule of Five true 
Acid pKa 3.4891648  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.393951 
LogD (pH = 7.4) -12.133086  Log P 0.101266764 
Molar Refractivity 79.2536 cm3 Polarizability 29.75012 Å3
Polar Surface Area 155.68 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 185°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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