6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase ID: 167058
• Molecular Formular: C14H9Cl2NO
• Molecular Mass: 278.13336
• Monoisotopic Mass: 277.00611927
• SMILES: C1Cc2c(C(=O)c3c1cc(cn3)Cl)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=O)ncc(c1)Cl
• InChI: InChI=1S/C14H9Cl2NO/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-17-13(9)14(12)18/h3-7H,1-2H2
• InChIKey: DWTNZSPULCBHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,13-dichloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• IUPAC Traditional name: 6,13-dichloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• Synonyms: 3,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one

Database IDs

• CAS Number: 183483-27-4
• PubChem SID: 162261191
• PubChem CID: 18713100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.371969
• LogD (pH = 7.4): 4.3719826
• Log P: 4.371983
• Molar Refractivity: 71.9944 cm^3
• Polarizability: 27.655067 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: Pale Yellow Solid

Safety Information

• Storage Condition: Refrigerator