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1,2-Diaminopropane-N,N,N′,N′-Tetraacetic Acid
CAS: 4408-81-5 | C11H18N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4408-81-5
Molecular Formula:
C11H18N2O8
Molecular Mass:
306.27 g/mol
Names and Synonyms:
1,2-Diaminopropane-N,N,N′,N′-Tetraacetic Acid
Glycine, N,N′-(1-methyl-1,2-ethanediyl)bis[N-(carboxymethyl)-
Acetic acid, (propylenedinitrilo)tetra-
N,N′-(1-Methyl-1,2-ethanediyl)bis[N-(carboxymethyl)glycine]
1,2-Diaminopropanetetraacetic acid
1,2-Propylenediaminetetraacetic acid
1,2-Diaminopropane-N,N,N′,N′-tetraacetic acid
1,2-Propylenediamine-N,N,N′,N′-tetraacetic acid
Trilon FS
(±)-1,2-Diaminopropanetetraacetic acid
DL-Propylenediaminetetraacetic acid
1,2-Diaminopropanetetraacetate
Dissolvine P
Methyl-EDTA
Dissolvine PDZ
Propylene-1,2-diaminetetraacetic acid
1,2-Propanediaminetetraacetic acid
MeEDTA
2,2′,2′′,2′′′-(1,2-Propanediyldinitrilo)tetraacetic acid
Propylenediamine-N,N,N′,N′-tetraacetic acid
2-[2-[Bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid
Identifiers:
SMILES:
CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
Key Properties
Melting Point
236 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.27 g/mol | CAS Common Chemistry |
| 306.271 g/mol | RDKit | |
| 306.10631553599995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(N(CC(=O)O)CC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XNCSCQSQSGDGES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,2-Diaminopropane-N,N,N′,N′-tetraacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| LogP | -1.6826999999999963 | RDKit |
| Molar Refractivity | 68.01820000000002 | RDKit |
