Beta-CIT-FP

CAT: 0926-FM101968-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-FM101968-01Size:1 mg

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CAS Number

155797-99-2

Synonyms

Methyl (1R,2S,3S,5S) -8- (3-fluoropropyl) -3- (4-iodophenyl) -8-azabicyclo[3.2.1]octane-2-carboxylate

Smiles

COC (=O) [C@@H]1[C@H]2CC[C@H] (N2CCCF) C[C@@H]1C3=CC=C (C=C3) I

Molecular Formula

C18H23FINO2

Molecular Weight

431.28 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

Ioflupane

used to study striatal dopamine transporters

CAS Number	155797-99-2
PubChem CID	10048368
IUPAC Name	methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
Molecular Formula	C18H23FINO2
Molecular Weight	431.3
XLogP	4
Topological Polar Surface Area	29.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	414

SMILES

COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)I

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

InChIKey

HXWLAJVUJSVENX-HZMVEIRTSA-N

Chemical Structure

2D Structure

CAS: 155797-99-2

CID: 10048368

Formula: C18H23FINO2

MW: 431.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	431.3
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	431.07575
Monoisotopic Mass	431.07575
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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