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

• ChemBase ID: 164190
• Molecular Formular: C14H10ClNO2
• Molecular Mass: 259.6877
• Monoisotopic Mass: 259.04000625
• SMILES: C1Cc2c(C(=O)c3c1ccc[n+]3[O-])ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=O)[n+]([O-])ccc1
• InChI: InChI=1S/C14H10ClNO2/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16(18)13(9)14(12)17/h1-2,5-8H,3-4H2
• InChIKey: ZESQMAMHQHLMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-oxo-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-oxo-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• Synonyms: 8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one N1-Oxide; 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one 1-Oxide

Database IDs

• CAS Number: 133330-59-3
• PubChem SID: 162258325
• PubChem CID: 10753799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5595188
• LogD (pH = 7.4): 2.559519
• Log P: 2.559519
• Molar Refractivity: 71.0971 cm^3
• Polarizability: 26.228605 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C365255

Intermediate for the preparation of Loratadine impurities.

REFERENCES

• Whyte, D., et al.: J. Biol. Chem., 272, 14459 (1997)
• Mallams, A.K., et al.: J. Med. Chem., 41, 877 (1997)