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1,3-Diamino-2-Hydroxypropane-N,N′,N′′,N′′′-Tetraacetic Acid
CAS: 3148-72-9 | C11H18N2O9
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3148-72-9
Molecular Formula:
C11H18N2O9
Molecular Mass:
322.27 g/mol
Names and Synonyms:
1,3-Diamino-2-Hydroxypropane-N,N′,N′′,N′′′-Tetraacetic Acid
Glycine, N,N′-(2-hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)-
Acetic acid, [(2-hydroxytrimethylene)dinitrilo]tetra-
N,N′-(2-Hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)glycine]
DPTA
2-Hydroxy-1,3-propylenediaminetetraacetic acid
1,3-Diamino-2-hydroxypropane-N,N,N′,N′-tetraacetic acid
1,3-Diaminopropanol tetraacetic acid
DHPTA
2-Hydroxy-1,3-diaminopropane-N,N,N′,N′-tetraacetic acid
2-Hydroxy-1,3-trimethylenediamine-N,N,N′,N′-tetraacetic acid
1,3-Diamino-2-propanol-N,N,N′,N′-tetraacetic acid
[(2-Hydroxytrimethylene)diimino]tetraacetic acid
2-Hydroxy-1,3-propanediamine-N,N,N′,N′-tetraacetic acid
Diaminopropanol tetraacetic acid
Diaminohydroxypropanetetraacetic acid
DTA
2-Hydroxypropanediaminetetraacetic acid
DAPT
2-Hydroxy-1,3-diaminopropanetetraacetic acid
1,3-Diamino-2-hydroxypropanetetraacetic acid
Hampronol
1,3-Diaminopropane-2-ol tetracetate
2-Hydroxypropylene-1,3-diamino-N,N,N′,N′-tetraacetic acid
HPTA
NSC 59816
2-Hydroxypropylene-1,3-diamine-N,N,N′,N′-tetraacetic acid
1,3-Diamino-2-hydroxypropane-N,N′,N′′,N′′′-tetraacetic acid
2-[[3-[Bis(carboxymethyl)amino]-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
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 | 322.27 g/mol | CAS Common Chemistry |
| 322.27000000000004 g/mol | RDKit | |
| 322.101230156 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=WYMDDFRYORANCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diamino-2-hydroxypropane-N,N′,N′′,N′′′-tetraacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 175.90999999999997 Ų | RDKit |
| LogP | -2.710299999999995 | RDKit |
| Molar Refractivity | 69.43000000000004 | RDKit |
