1-(2-Nitrophenyl)azetidine-3-carboxylic acid - ≥98% , CAS No.887595-94-0

CAS: 887595-94-0 Cat. No.: N1059221 PubChem CID: 53402651

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1C(CN1C2=CC=CC=C2[N+](=O)[O-])C(=O)O
• IUPAC Name: 1-(2-nitrophenyl)azetidine-3-carboxylic acid
• InChIKey: IVELCXUDFCVTMA-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O4/c13-10(14)7-5-11(6-7)8-3-1-2-4-9(8)12(15)16/h1-4,7H,5-6H2,(H,13,14)
• Isómeros SMILES: C1C(CN1C2=CC=CC=C2[N+](=O)[O-])C(=O)O
• CAS alternativo: 887595-94-0
• PubChem CID: 53402651

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Azetidinecarboxylic acids Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Organic salts Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylazetidine - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Azetidinecarboxylic acid - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - C-nitro compound - Amino acid - Organic nitro compound - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic salt - Carbonyl group - Organic zwitterion - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine 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

Propiedades químicas y físicas

• Peso molecular: 222.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.064 Da
• Monoisotopic Mass: 222.064 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 296.000
• 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