1,3-Diamino-2-propanol-N,N,N',N'-tetraacetic Acid - ≥98% , CAS No.3148-72-9

CAS: 3148-72-9 Cat. No.: D155845 Molecular Weight: 322.27 Beilstein Registry Number: 1716800 EC Number: 221-575-6

GRADE & PURITY ≥98%

Synonyms

4-04-00-02459 (Beilstein Handbook Reference) | 2,2',2'',2'''-((2-Hydroxypropane-1,3-diyl)bis(azanetriyl))tetraaceticacid | 2-HYDROXY-1,3-TRIMETHYLENEDIAMINE-N,N,N',N'-TETRAACETIC ACID | 2-HYDROXYPROPYLENE-1,3-DIAMINE-N,N,N',N'-TETRAACETIC ACID | DPTA | DP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Diaminohydroxypropanetetraacetic acid has been investigated for the treatment of Vascular Disease, Coronary Disease, Myocardial Ischemia, Coronary Restenosis, and Coronary Artery Disease, among others.

Specifications

Synonyms

4-04-00-02459 (Beilstein Handbook Reference) | 2, 2', 2'', 2'''-((2-Hydroxypropane-1, 3-diyl)bis(azanetriyl))tetraaceticacid | 2-HYDROXY-1, 3-TRIMETHYLENEDIAMINE-N, N, N', N'-TETRAACETIC ACID | 2-HYDROXYPROPYLENE-1, 3-DIAMINE-N, N, N', N'-TETRAACETIC ACID | DPTA | DP

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(C(CN(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[[3-[bis(carboxymethyl)amino]-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
• InChIKey: WYMDDFRYORANCC-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: C(C(CN(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O
• WGK Germany: 2
• RTECS: AI2930000
• Molecular Weight: 322.27
• Beilstein: 1716800
• Reaxy-Rn: 1716800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1716800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Trialkylamines Secondary alcohols Amino acids 1,2-aminoalcohols Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility：DMSO: <10mM
• Sensitivity: Moisture sensitive
• Melt Point(°C): ca 195° dec.
• Molecular Weight: 322.270 g/mol
• XLogP3: -6.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 322.101 Da
• Monoisotopic Mass: 322.101 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1