(R)-Bepotastine Besylate - ≥95% , CAS No.190730-42-8

CAS: 190730-42-8 Cat. No.: R1307079 Peso molecular: 547.06 PubChem CID: 444016

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
• InChIKey: UDGHXQPQKQPSBB-ZMBIFBSDSA-N
• INCHI: 1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m1./s1
• Isómeros SMILES: C1CN(CCC1O[C@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 444016
• Peso molecular: 547.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Amino fatty acids Chlorobenzenes Pyridines and derivatives Piperidines Aryl chlorides Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Benzylether - Amino fatty acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Fatty acyl - Pyridine - Piperidine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 547.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 546.159 Da
• Monoisotopic Mass: 546.159 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 632.000
• 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: 2

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