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

CAS: 155798-07-5 Cat. No.: I611126 Molecular Weight: 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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Mechanism of action

Diagnostic agent

Product Properties

• ALogP: 4

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I]
• PubChem CID: 3086674
• Molecular Weight: 427.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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