Diaminopropanol tetraacetic acid
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Basic information
- CAS
3148-72-9- Standard SMILES
O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O- InChIKey
WYMDDFRYORANCC-UHFFFAOYSA-N- Molecular formula
- C11H18N2O9
- Average molar mass
- 322.27 g/mol
- Monoisotopic mass
- 322.10123016
Overview
Diaminohydroxypropanetetraacetic acid has been investigated for the treatment of Vascular Disease, Coronary Disease, Myocardial Ischemia, Coronary Restenosis, and Coronary Artery Disease, among others.
Names & identifiers
- Preferred name
- Diaminopropanol tetraacetic acid
- IUPAC
- 2-[[3-[bis(carboxymethyl)amino]-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
- English name
- 1,3-DIAMINO-2-PROPANOL-N,N,N',N'-TETRAACETIC ACID
- Molecular formula
- C11H18N2O9
- Molecular weight
- 322.27
Names & synonyms
3148-72-9DHPTADiaminopropanol tetraacetic acid1,3-Diamino-2-propanol-N,N,N',N'-tetraacetic acid1,3-Diamino-2-hydroxypropane-N,N,N',N'-tetraacetic acid1,3-Diaminopropanol tetraacetic acidDiaminohydroxypropanetetraacetic acidDiaminohydroxypropane tetraacetic acid2-Hydroxy-1,3-propylenediaminetetraacetic acidDiaminopropanol tetra acetic acidAcetic acid, diaminopropanoltetra-EINECS 221-575-6
Show more names
DPTA-OHDPTA-OH【Dotite】diaminopropanoltetraaceticaciddiaminopropanoltetra-aceticaciDiaminopropanolNNNNtetraaceticacid1,3-Diaminopropanol tetraacetic acid.1,3-DIAMINO-2-PROPANOL TETRAACETIC ACID1,3-DIAMINOPROPAN-2-OL-TETRAACETIC ACID
NSC 59816Diaminopropanol tetraacetic acid (VAN)((2-Hydroxytrimethylene)diimino)tetraacetic acidBRN 1716800HAMPRONOL949B9ZMO7M2-Hydroxytrimethylenediaminetetra(acetic acid)2-(Hydroxytrimethylene)diamine-N,N,N',N',-tetraacetic acid
Properties
Computed structural propertiesFilling in
- XLogP
- -6.5
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 356
Experimental & physicochemical properties
Chemical ClassesOther Uses -> Chelating Agents
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionWhite powder; [Aldrich MSDS]
Physicochemical properties
- Melting point
- 194 °C · 194 °C (dec.)(lit.)
- Boiling point
- 460.9 °C · 460.9°C (rough estimate)
- Density
- 1.3839 · 1.3839 (rough estimate)
- refractive index
- 1.462 · 1.4620 (estimate)
- solubility
- 1 mol/L · almost transparency in 1mol/L NaOH
- form
- powder to crystal
- pka
- 1.39 · 1.39±0.10(Predicted)
- color
- White to Almost white
- BRN
- 1716800 · 1716800
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)-
Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryA skin and strong eye irritant; [Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AI2930000
- hs_code
- 2922.50.4000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationGlycine, N,N'-(2-hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)-: ACTIVE
Applications
UsesChelating agent
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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