ioflupane - Moligand™ , Diagnostic agent, CAS No.155798-07-5, Diagnostic agent

CAS: 155798-07-5 Cat. No.: I611126 Peso molecular: 427.3 PubChem CID: 3086674

GRADE & PURITY Moligand™

Synonyms

Ioflupane, i-123 | IOFLUPANE I 123 | ioflupane (123I) | METHYL 8-(3-FLUOROPROPYL)-3.BETA.-(P-IODO-(SUP 123)I-PHENYL)-1.ALPHA.H,5.ALPHA.H-NORTROPANE-2.BETA.-CARBOXYLATE | (123I)FP-Cit | IOFLUPANE (SUP 123)I [EMA EPAR] | V09AB03 | V-09AB03 | Iodine ioflupan

Storage

Room temperature

Specifications

Sinónimos

Ioflupane, i-123 | IOFLUPANE I 123 | ioflupane (123I) | METHYL 8-(3-FLUOROPROPYL)-3.BETA.-(P-IODO-(SUP 123)I-PHENYL)-1.ALPHA.H, 5.ALPHA.H-NORTROPANE-2.BETA.-CARBOXYLATE | (123I)FP-Cit | IOFLUPANE (SUP 123)I [EMA EPAR] | V09AB03 | V-09AB03 | Iodine ioflupan

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Mecanismo de acción

Diagnostic agent

Propiedades del producto

• ALogP: 4

Nombres e identificadores

• Sonrisas canónicas: FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)[123I])C(=O)OC
• IUPAC Name: methyl (1S,3S,4S,5R)-8-(3-fluoropropyl)-3-(4-iodanylphenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
• InChIKey: HXWLAJVUJSVENX-HFIFKADTSA-N
• INCHI: 1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4
• Isómeros SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I]
• PubChem CID: 3086674
• Peso molecular: 427.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Tropane alkaloids
      • Subclass Phenyltropanes

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Tropane alkaloids
• Subclass: Phenyltropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltropanes
• Alternative Parents: Phenylpiperidines Piperidinecarboxylic acids Aralkylamines Iodobenzenes Aryl iodides N-alkylpyrrolidines Methyl esters Trialkylamines Amino acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organofluorides Organoiodides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyltropane - Phenylpiperidine - Piperidinecarboxylic acid - Halobenzene - Aralkylamine - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Piperidine - Methyl ester - Pyrrolidine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organoiodide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltropanes. These are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound.
• External Descriptors: organofluorine compound - azabicycloalkane - methyl ester

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: 427.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 427.077 Da
• Monoisotopic Mass: 427.077 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 1
• Defined Atom Stereocenter Count: 4
• 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