13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol

• ChemBase ID: 170444
• Molecular Formular: C19H19ClN2O
• Molecular Mass: 326.81996
• Monoisotopic Mass: 326.11859092
• SMILES: C1(=C2CCNCC2)c2c(CC(c3c1nccc3)O)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(O)c1c(C2=C2CCNCC2)nccc1
• InChI: InChI=1S/C19H19ClN2O/c20-14-3-4-15-13(10-14)11-17(23)16-2-1-7-22-19(16)18(15)12-5-8-21-9-6-12/h1-4,7,10,17,21,23H,5-6,8-9,11H2
• InChIKey: LWCSUGDLKORNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
• IUPAC Traditional name: 13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
• Synonyms: 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-5-ol; Sch 39091; 5-Hydroxy Desloratadine

Database IDs

• CAS Number: 117811-12-8
• PubChem SID: 164226354
• PubChem CID: 14637775

CALCULATED PROPERTIES

• Acid pKa: 14.000847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46741354
• LogD (pH = 7.4): 0.45657733
• Log P: 2.737727
• Molar Refractivity: 102.5543 cm^3
• Polarizability: 36.04534 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H936765

A hydroxylated metabolite of Desloratadine.