(S)-Xanthoanthrafil - ≥95% , CAS No.247567-47-1

CAS: 247567-47-1 Cat. No.: S1238645 PubChem CID: 29919043

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CO)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC(=C(C=C2)OC)OC
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-nitrobenzamide
• InChIKey: ZISFCTXLAXIEMV-LBPRGKRZSA-N
• INCHI: 1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)/t12-/m0/s1
• Isomeric SMILES: C[C@@H](CO)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC(=C(C=C2)OC)OC
• Alternate CAS: 247567-47-1
• PubChem CID: 29919043

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: 2-aminobenzamides Anthranilamides Dimethoxybenzenes Nitrobenzenes Aniline and substituted anilines Anisoles Benzoyl derivatives Nitroaromatic compounds Phenoxy compounds Phenylalkylamines Secondary alkylarylamines Alkyl aryl ethers Vinylogous amides Amino acids and derivatives Secondary carboxylic acid amides 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - 2-aminobenzamide - Dimethoxybenzene - O-dimethoxybenzene - Aminobenzoic acid or derivatives - Aminobenzamide - Anthranilamide - Nitrobenzene - Benzoyl - Methoxybenzene - Phenol ether - Phenylalkylamine - Anisole - Nitroaromatic compound - Phenoxy compound - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Vinylogous amide - 1,2-aminoalcohol - Amino acid or derivatives - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic zwitterion - Alcohol - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic salt - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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: 389.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 389.159 Da
• Monoisotopic Mass: 389.159 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 514.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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