43967 <common-name>pyrrobutamine</common-name> <description nil="true"/> <cas>91-82-7</cas> <pubchem-id>5284614</pubchem-id> <chemical-formula>C20H22ClN</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:20:47Z</created-at> <updated-at type="dateTime">2026-05-14T19:37:57Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB13846</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H]\C(CN1CCCC1)=C(\CC1=CC=C(Cl)C=C1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C20H22ClN</moldb-formula> <moldb-inchi>InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12+</moldb-inchi> <moldb-inchikey>WDYYVNNRTDZKAZ-XDHOZWIPSA-N</moldb-inchikey> <moldb-average-mass type="decimal">311.85</moldb-average-mass> <moldb-mono-mass type="decimal">311.1440774</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.41</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4447659</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM042862</chemdb-id> <dsstox-id>DTXSID9023544</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00001381</stoff-ident-id> <susdat-id>NS00004449</susdat-id> <iupac>1-[4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine</iupac> <moldb-polar-surface-area>3.24</moldb-polar-surface-area> <moldb-refractivity>96.24310000000001</moldb-refractivity> <moldb-polarizability>35.67292382440608</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>8.909880536856198</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>5.35</moldb-alogps-logp> <moldb-alogps-logs>-5.26</moldb-alogps-logs> <moldb-alogps-solubility>1.71e-03 g/l</moldb-alogps-solubility> </compound>