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Molecule
1,3-Diamino-2-Hydroxypropane-N,N′,N′′,N′′′-Tetraacetic Acid
CAS: 3148-72-9 · C11H18N2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3148-72-9
- Molecular Formula
- C11H18N2O9
- Molecular Mass
- 322.27 g/mol
Identifiers
CAS Registry Number
3148-72-9
SMILES
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
InChI Key
WYMDDFRYORANCC-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Diamino-2-Hydroxypropane-N,N′,N′′,N′′′-Tetraacetic Acid Systematic Name
- Glycine, N,N′-(2-hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)- Synonym
- Acetic acid, [(2-hydroxytrimethylene)dinitrilo]tetra- Synonym
- N,N′-(2-Hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)glycine] Synonym
- DPTA Synonym
- 2-Hydroxy-1,3-propylenediaminetetraacetic acid Synonym
- 1,3-Diamino-2-hydroxypropane-N,N,N′,N′-tetraacetic acid Synonym
- 1,3-Diaminopropanol tetraacetic acid Synonym
- DHPTA Synonym
- 2-Hydroxy-1,3-diaminopropane-N,N,N′,N′-tetraacetic acid Synonym
- 2-Hydroxy-1,3-trimethylenediamine-N,N,N′,N′-tetraacetic acid Synonym
- 1,3-Diamino-2-propanol-N,N,N′,N′-tetraacetic acid Synonym
- [(2-Hydroxytrimethylene)diimino]tetraacetic acid Synonym
- 2-Hydroxy-1,3-propanediamine-N,N,N′,N′-tetraacetic acid Synonym
- Diaminopropanol tetraacetic acid Synonym
- Diaminohydroxypropanetetraacetic acid Synonym
- DTA Synonym
- 2-Hydroxypropanediaminetetraacetic acid Synonym
- DAPT Synonym
- 2-Hydroxy-1,3-diaminopropanetetraacetic acid Synonym
- 1,3-Diamino-2-hydroxypropanetetraacetic acid Synonym
- Hampronol Synonym
- 1,3-Diaminopropane-2-ol tetracetate Synonym
- 2-Hydroxypropylene-1,3-diamino-N,N,N′,N′-tetraacetic acid Synonym
- HPTA Synonym
- NSC 59816 Synonym
- 2-Hydroxypropylene-1,3-diamine-N,N,N′,N′-tetraacetic acid Synonym
- 1,3-Diamino-2-hydroxypropane-N,N′,N′′,N′′′-tetraacetic acid Synonym
- 2-[[3-[Bis(carboxymethyl)amino]-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.27 g/mol | CAS Common Chemistry |
| 322.27000000000004 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 |
| 175.91 Ų | RDKit | |
| 175.45 Ų | chempirical lib | |
| LogP | -2.710299999999995 | RDKit |
| -2.7103 | RDKit | |
| Molar Refractivity | 69.43000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 322.101230156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 322.27 g/mol. Edit any field — others recompute live.
