13-chloro-2-[1-(ethoxycarbonyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate

• ChemBase ID: 172387
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: c12c(C(=C3CCN(CC3)C(=O)OCC)c3c(CC2)cc(cc3)Cl)[n+](ccc1)[O-]
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2[n+]([O-])ccc3)Cl)CC1
• InChI: InChI=1S/C22H23ClN2O3/c1-2-28-22(26)24-12-9-15(10-13-24)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-25(27)21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
• InChIKey: AEYRDESTWAYZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-[1-(ethoxycarbonyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• IUPAC Traditional name: 13-chloro-2-[1-(ethoxycarbonyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• Synonyms: 4-(8-Chloro-5,6-dihydro-1-oxido-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester; Sch 38554; Loratadine N-Oxide

Database IDs

• CAS Number: 165739-62-8
• PubChem SID: 164228297
• PubChem CID: 29982763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3461537
• LogD (pH = 7.4): 3.3461602
• Log P: 3.3461602
• Molar Refractivity: 120.8844 cm^3
• Polarizability: 41.730736 Å^3
• Polar Surface Area: 55.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White SolidOff-White to Pale Yellow Soli
• Melting Point: 131-139°C

Safety Information

• Storage Condition: -20°C Freezer