1,6-Diaminohexane-N,N,N',N'-tetraacetic Acid - ≥98% , CAS No.1633-00-7

CAS: 1633-00-7 Cat. No.: D470431 Molecular Weight: 348.35 Beilstein Registry Number: 4(4)2458 EC Number: 216-642-1 PubChem CID: 74209

GRADE & PURITY ≥98%

Synonyms

A810465 | 1,6-Diaminohexane-N,N,N(2),N(2)-tetraacetic acid | Hexamethylenediamine-N,N,N',N'-tetraacetic acid | 1,6-Diaminohexane-N,N,N',N'-tetraacetic acid | 1,6-DIAMINOHEXANE-N,N,N,N-TETRAACETIC ACID | Glycine, N,N'-1,6-hexanediylbis[N-(carboxymethyl)- |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

A810465 | 1, 6-Diaminohexane-N, N, N(2), N(2)-tetraacetic acid | Hexamethylenediamine-N, N, N', N'-tetraacetic acid | 1, 6-Diaminohexane-N, N, N', N'-tetraacetic acid | 1, 6-DIAMINOHEXANE-N, N, N, N-TETRAACETIC ACID | Glycine, N, N'-1, 6-hexanediylbis[N-(carboxymethyl)- |

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[6-[bis(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid
• InChIKey: YGDVXSDNEFDTGV-UHFFFAOYSA-N
• INCHI: 1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• Isomeric SMILES: C(CCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• PubChem CID: 74209
• Molecular Weight: 348.35
• Beilstein: 4(4)2458
• Reaxy-Rn: 1716834

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 Amino acids 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 - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - 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

• Melt Point(°C): 236°C(dec.)(lit.)
• Molecular Weight: 348.350 g/mol
• XLogP3: -4.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 348.153 Da
• Monoisotopic Mass: 348.153 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 368.000
• 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