Dicarboxidine dihydrochloride - ≥97% , CAS No.56455-90-4

CAS: 56455-90-4 Cat. No.: D1026295 Molecular Weight: 388.4123646 EC Number: 622-163-2 PubChem CID: 41881

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N.Cl.Cl
• IUPAC Name: 4-[2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy]butanoic acid;dihydrochloride
• InChIKey: BABQSVIBQAEEQX-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O6.2ClH/c21-15-7-5-13(11-17(15)27-9-1-3-19(23)24)14-6-8-16(22)18(12-14)28-10-2-4-20(25)26;;/h5-8,11-12H,1-4,9-10,21-22H2,(H,23,24)(H,25,26);2*1H
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)OCCCC(=O)O)OCCCC(=O)O)N.Cl.Cl
• PubChem CID: 41881
• Molecular Weight: 388.4123646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Alkyl aryl ethers Dicarboxylic acids and derivatives Amino acids Carboxylic acids Primary amines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Dicarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Ether - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• 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

• Molecular Weight: 461.300 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 460.117 Da
• Monoisotopic Mass: 460.117 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 459.000
• 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: 3

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