13-chloro-2-(1-nitrosopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 175439
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: C1(=C2CCN(CC2)N=O)c2c(CCc3c1nccc3)cc(cc2)Cl
• Canonical SMILES: O=NN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
• InChI: InChI=1S/C19H18ClN3O/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-21-19(14)18(17)13-7-10-23(22-24)11-8-13/h1-2,5-6,9,12H,3-4,7-8,10-11H2
• InChIKey: BLGRQBLVAJWKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-(1-nitrosopiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-chloro-2-(1-nitrosopiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 8-Chloro-6,11-dihydro-11-(1-nitroso-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; N-Nitroso Desloratadine

Database IDs

• CAS Number: 1246819-22-6
• PubChem SID: 164231349
• PubChem CID: 71751122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1719894
• LogD (pH = 7.4): 4.199665
• Log P: 4.2000303
• Molar Refractivity: 106.3959 cm^3
• Polarizability: 36.29741 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - N525370

Desloratadine Intermediate.