5-ROX,SE - ≥97% , CAS No.209734-74-7

CAS: 209734-74-7 Cat. No.: R664129 Peso molecular: 631.674 Número EC: 634-984-3 PubChem CID: 2762608

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)ON9C(=O)CCC9=O)C(=O)[O-])CCC7
• IUPAC Name: 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
• InChIKey: BTTBJYLMDASSAS-UHFFFAOYSA-N
• INCHI: 1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(26(19-22)36(43)44)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2
• Isómeros SMILES: C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)ON9C(=O)CCC9=O)C(=O)[O-])CCC7
• WGK Alemania: 3
• PubChem CID: 2762608
• Peso molecular: 631.674

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: M-phthalic acid and derivatives Diarylethers Hydroquinolines Benzoic acids Benzoyl derivatives Dialkylarylamines Aralkylamines Pyrrolidine-2-ones Dicarboxylic acids and derivatives Dicarboximides Amino acids Lactams Carboxylic acid salts Oxacyclic compounds Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Meta_phthalic_acid - Diaryl ether - Tetrahydroquinoline - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Dicarboxylic acid or derivatives - Pyrrolidone - Benzenoid - 2-pyrrolidone - Monocyclic benzene moiety - Dicarboximide - Pyrrolidine - Amino acid - Amino acid or derivatives - Lactam - Carboxylic acid salt - Tertiary amine - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Azacycle - Ether - Amine - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran 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: 631.700 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 631.232 Da
• Monoisotopic Mass: 631.232 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1490.000
• 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