9-(2-Carboxyphenyl)-2-chloro-5-[{2-(di(2-pyridyl)aminomethyl)phenyl}aminomethyl]-6-hydroxy-3-xanthanone Zinpyr-4 - ≥95% , CAS No.502467-23-4

CAS: 502467-23-4 Cat. No.: C281474 Peso molecular: 683.15

GRADE & PURITY ≥95%

Synonyms

2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid | CID 5081552 | DTXSID90408137 | Zinpyr-4 | 9-(2-Carboxyphenyl)-2-chloro-5-[{2-(di(2-pyridyl)aminomethyl)phenyl}aminomethyl]-6-hydroxy-3-xanth

Storage

Room temperature

Specifications

Sinónimos

2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid | CID 5081552 | DTXSID90408137 | Zinpyr-4 | 9-(2-Carboxyphenyl)-2-chloro-5-[{2-(di(2-pyridyl)aminomethyl)phenyl}aminomethyl]-6-hydroxy-3-xanth

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3)NCC4=C(C=CC5=C4OC6=CC(=O)C(=CC6=C5C7=CC=CC=C7C(=O)O)Cl)O
• IUPAC Name: 2-[5-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
• InChIKey: UHNQTFFTOHVMJY-UHFFFAOYSA-N
• INCHI: 1S/C40H31ClN4O5/c41-33-19-31-37(20-36(33)47)50-39-30(38(31)28-12-2-3-13-29(28)40(48)49)15-16-35(46)32(39)21-44-34-14-4-1-9-25(34)22-45(23-26-10-5-7-17-42-26)24-27-11-6-8-18-43-27/h1-20,44,46H,21-24H2,(H,48,49)
• Isómeros SMILES: C1=CC=C(C(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3)NCC4=C(C=CC5=C4OC6=CC(=O)C(=CC6=C5C7=CC=CC=C7C(=O)O)Cl)O
• Peso molecular: 683.15
• Reaxy-Rn: 9375939
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9375939&ln=

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: Benzoic acids Phenylmethylamines Phenylalkylamines 2-pyridylmethylamines Aniline and substituted anilines Benzylamines Benzoyl derivatives Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Trialkylamines Amino acids Cyclic ketones Oxacyclic compounds Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Benzoic acid or derivatives - Benzoic acid - 2-pyridylmethylamine - Benzoyl - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Aryl halide - Benzenoid - Aryl chloride - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Azacycle - Secondary amine - Organic oxygen compound - Organohalogen compound - Amine - Organic nitrogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - 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: 683.100 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 682.198 Da
• Monoisotopic Mass: 682.198 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1300.000
• 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