5-Amino-N,N'-bis(2,3-dihydroxypropyl)isophthalamide Hydrochloride - ≥98% , CAS No.203515-86-0

CAS: 203515-86-0 Cat. No.: A151419 Molecular Weight: 363.80

GRADE & PURITY ≥98%

Synonyms

AS-47728 | 5-amino-n,n'-bis-(2,3-dihydroxy-1-propyl)isophthalamide hydrochloride | DTXSID70659822 | 1,3-Benzenedicarboxamide, 5-amino-N1,N3-bis(2,3-dihydroxypropyl)-, hydrochloride (1:1) | UNII-WB6QXV6056 | 5-Amino-N,N'-bis(2,3-dihydroxypropyl)isophthalam

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-47728 | 5-amino-n, n'-bis-(2, 3-dihydroxy-1-propyl)isophthalamide hydrochloride | DTXSID70659822 | 1, 3-Benzenedicarboxamide, 5-amino-N1, N3-bis(2, 3-dihydroxypropyl)-, hydrochloride (1:1) | UNII-WB6QXV6056 | 5-Amino-N, N'-bis(2, 3-dihydroxypropyl)isophthalam

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(=O)NCC(CO)O)N)C(=O)NCC(CO)O.Cl
• IUPAC Name: 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;hydrochloride
• InChIKey: GNBBCFFLJFKAHB-UHFFFAOYSA-N
• INCHI: 1S/C14H21N3O6.ClH/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19;/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23);1H
• Isomeric SMILES: C1=C(C=C(C=C1C(=O)NCC(CO)O)N)C(=O)NCC(CO)O.Cl
• Molecular Weight: 363.80
• Reaxy-Rn: 13172319
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13172319&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Secondary alcohols 1,2-diols Primary alcohols Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Benzoyl - Aniline or substituted anilines - 1,2-diol - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic salt - Alcohol - Organic chloride salt - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: Soluble in water
• Molecular Weight: 363.790 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 363.12 Da
• Monoisotopic Mass: 363.12 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 361.000
• 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: 2

XLogP3