N-Desmethyl Olopatadine

Base Information

• Chemical Name: N-Desmethyl Olopatadine
• CAS No.: 113835-92-0
• Molecular Formula: C20H21NO3
• Molecular Weight: 323.38564
• UNII: B32K679JBG
• DSSTox Substance ID: DTXSID90556304
• Nikkaji Number: J1.179.247B
• Wikidata: Q27274294
• Mol file: 113835-92-0.mol

Synonyms:N-Desmethyl Olopatadine;113835-92-0;Olopatadine (m1);Olopatadine metabolite(m1);UNII-B32K679JBG;B32K679JBG;N-Monodemethylolopatadine;2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;Dibenz(b,E)oxepin-2-acetic acid, 6,11-dihydro-11-(3-(methylamino)propylidene)-, (11Z)-;SCHEMBL5060740;DTXSID90556304;CHEBI:190829;NS00116644;J-003033;Q27274294;{(11Z)-11-[3-(Methylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid

Chemical Property of N-Desmethyl Olopatadine

Chemical Property:

• Boiling Point: 534.6±50.0 °C(Predicted)
• PKA: 4.29±0.10(Predicted)
• PSA: 58.56000
• Density: 1.237±0.06 g/cm3(Predicted)
• LogP: 3.63820
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 323.15214353
• Heavy Atom Count: 24
• Complexity: 462

Purity/Quality:

97% ^*data from raw suppliers

N-DesmethylOlopatadine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNCCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
• Isomeric SMILES: CNCC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
• Uses: Olopatadine (O575000) metabolite.