13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

• ChemBase ID: 164188
• Molecular Formular: C14H10ClNO
• Molecular Mass: 243.6883
• Monoisotopic Mass: 243.04509163
• SMILES: c1c(cc2c(c1)C(=O)c1c(CC2)cccn1)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=O)nccc1
• InChI: InChI=1S/C14H10ClNO/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17/h1-2,5-8H,3-4H2
• InChIKey: WMQNOYVVLMIZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
• IUPAC Traditional name: 13-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
• Synonyms: 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one

Database IDs

• CAS Number: 31251-41-9
• PubChem SID: 162258323
• PubChem CID: 9816260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7668557
• LogD (pH = 7.4): 3.7679245
• Log P: 3.7679384
• Molar Refractivity: 67.1896 cm^3
• Polarizability: 25.747877 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 105-107°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C365245

Loratadine intermediate.

REFERENCES

• Cox, A., et al.: Drugs, 61, 723 (2001)
• Caponigro, F., et al.: Anti-Cancer Drugs, 13, 891 (2001)
• , Haluska, P., et al.: Eur. J. Cancer, 38, 1685 (2001)