Haloperidol 4-azidobenzoate

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Basic information

CAS: 117345-85-4
Standard SMILES: [N-]=[N+]=Nc1ccc(C(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: ZMHKRNQMMRWKIP-UHFFFAOYSA-N
Molecular formula: C28H26ClFN4O3
Average molar mass: 521 g/mol
Monoisotopic mass: 520.1677466

Overview

photoaffinity ligand for the D2-dopamine receptor; structure given in first source

Names & identifiers

Preferred name: Haloperidol 4-azidobenzoate
IUPAC: [4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] 4-azidobenzoate
English name: haloperidol 4-azidobenzoate
Molecular formula: C28H26ClFN4O3
Molecular weight: 520.9824432

Names & synonyms

Haloperidol 4-azidobenzoateAzido-haloperidol117345-85-4DTXSID60151764RefChem:145103DTXCID60742554-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl 4-azidobenzoateBenzoic acid, 4-azido-, 4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-4-piperidinyl ester

Database identifiers

CAS: 117345-85-4
PubChem CID: 88141
DTXSID: DTXSID60151764

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 61 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 37
Formal charge: 0
Complexity: 806

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Compound notes

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