1,2-Cyclohexylenedinitrilotetraacetic acid - AR , CAS No.482-54-2

CAS: 482-54-2 Cat. No.: C193548 Fórmula: C₁₄H₂₂N₂O₈ Peso molecular: 346.33 Número EC: 207-582-7

CALIDAD & PUREZA AR

Synonyms

2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetic acid | 1,2-Cyclohexylenedinitrilotetraacetic acid | 1,2-Diaminocyclohexane-N,N'-tetraacetic acid | O10552 | Cyclohexane-1,2-diaminetetraacetic acid | 1,2-Diaminocyclohexanetetraacetic a

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetic acid | 1,2-Cyclohexylenedinitrilotetraacetic acid | 1,2-Diaminocyclohexane-N,N'-tetraacetic acid | O10552 | Cyclohexane-1,2-diaminetetraacetic acid | 1,2-Diaminocyclohexanetetraacetic a

Especificaciones y pureza

AR

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

AR

Nombres e identificadores

Pubchem Sid

528753675

Sonrisas canónicas

C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

IUPAC Name

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

InChIKey

FCKYPQBAHLOOJQ-UHFFFAOYSA-N

INCHI

1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Isómeros SMILES

C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

Peso molecular

346.33

Reaxy-Rn

842576

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=842576&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 Cyclohexylamines Trialkylamines Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Cyclohexylamine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Aliphatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 346.330 g/mol
• XLogP3: -4.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 346.138 Da
• Monoisotopic Mass: 346.138 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 419.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1