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

COA

Grade & Purity:

Moligand™

Cas Number: 155798-07-5
Molecular Weight: 427.3
PubChem CID: 3086674

In stock

Item Number

I611126

Grouped product items
SKU	Size	Availability	Price	Qty
I611126-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$900.90
I611126-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

Basic Description

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™
Grade	Moligand™
Mechanism of action	Diagnostic agent

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
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

Names and Identifiers

IUPAC Name	methyl (1S,3S,4S,5R)-8-(3-fluoropropyl)-3-(4-iodanylphenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
INCHI	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
InChIKey	HXWLAJVUJSVENX-HFIFKADTSA-N
Smiles	FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)[123I])C(=O)OC
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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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